ID | 1095 |
Name | Alamarine |
Pubchem ID | 442157 |
KEGG ID | C09326 |
Source | Alangium lamarckii |
Type | Natural |
Function | laxative |
Drug Like Properties | Yes |
Molecular Weight | 338.36 |
Exact mass | 338.126657 |
Molecular formula | C19H18N2O4 |
XlogP | 1.2 |
Topological Polar Surface Area | 82.9 |
H-Bond Donor | 2 |
H-Bond Acceptor | 5 |
Rotational Bond Count | 2 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CC(C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O |
Isomeric SMILE | C[C@H](C1=C2C=C3C4=CC(=C(C=C4CCN3C(=O)C2=CN=C1)OC)O)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1096 |
Name | Alangicine |
Pubchem ID | 5460436 |
KEGG ID | C09327 |
Source | Alangium lamarckii |
Type | Natural |
Function | laxative |
Drug Like Properties | Yes |
Molecular Weight | 480.60 |
Exact mass | 480.262422 |
Molecular formula | C28H36N2O5 |
XlogP | 3.6 |
Topological Polar Surface Area | 80.3 |
H-Bond Donor | 2 |
H-Bond Acceptor | 7 |
Rotational Bond Count | 6 |
IUPAC Name | 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Isomeric SMILE | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1097 |
Name | Alangicine |
Pubchem ID | 5460436 |
KEGG ID | C09327 |
Source | Alangium lamarckii |
Type | Natural |
Function | Anthelmintic |
Drug Like Properties | Yes |
Molecular Weight | 480.60 |
Exact mass | 480.262422 |
Molecular formula | C28H36N2O5 |
XlogP | 3.6 |
Topological Polar Surface Area | 80.3 |
H-Bond Donor | 2 |
H-Bond Acceptor | 7 |
Rotational Bond Count | 6 |
IUPAC Name | 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Isomeric SMILE | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1098 |
Name | Alangicine |
Pubchem ID | 5460436 |
KEGG ID | C09327 |
Source | Alangium lamarckii |
Type | Natural |
Function | Antileprotic |
Drug Like Properties | Yes |
Molecular Weight | 480.60 |
Exact mass | 480.262422 |
Molecular formula | C28H36N2O5 |
XlogP | 3.6 |
Topological Polar Surface Area | 80.3 |
H-Bond Donor | 2 |
H-Bond Acceptor | 7 |
Rotational Bond Count | 6 |
IUPAC Name | 1-[[(2R,3R,11bS)-3-ethyl-8-hydroxy-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Isomeric SMILE | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1099 |
Name | Alangimarckine |
Pubchem ID | 442159 |
KEGG ID | C09328 |
Source | Alangium lamarckii |
Type | Natural |
Function | Anthelmintic |
Drug Like Properties | Yes |
Molecular Weight | 475.62 |
Exact mass | 475.283492 |
Molecular formula | C29H37N3O3 |
XlogP | 4.6 |
Topological Polar Surface Area | 69.8 |
H-Bond Donor | 3 |
H-Bond Acceptor | 5 |
Rotational Bond Count | 5 |
IUPAC Name | (2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-8-ol |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O |
Isomeric SMILE | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1100 |
Name | Alangimarine |
Pubchem ID | 442160 |
KEGG ID | C09329 |
Source | Alangium lamarckii |
Type | Natural |
Function | laxative |
Drug Like Properties | Yes |
Molecular Weight | 320.34 |
Exact mass | 320.116092 |
Molecular formula | C19H16N2O3 |
XlogP | 2.5 |
Topological Polar Surface Area | 62.7 |
H-Bond Donor | 1 |
H-Bond Acceptor | 4 |
Rotational Bond Count | 2 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O |
Isomeric SMILE | N/A |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1101 |
Name | Alangimarine |
Pubchem ID | 442160 |
KEGG ID | C09329 |
Source | Alangium lamarckii |
Type | Natural |
Function | Vermifuge |
Drug Like Properties | Yes |
Molecular Weight | 320.34 |
Exact mass | 320.116092 |
Molecular formula | C19H16N2O3 |
XlogP | 2.5 |
Topological Polar Surface Area | 62.7 |
H-Bond Donor | 1 |
H-Bond Acceptor | 4 |
Rotational Bond Count | 2 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O |
Isomeric SMILE | N/A |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1102 |
Name | Alangimarine |
Pubchem ID | 442160 |
KEGG ID | C09329 |
Source | Alangium lamarckii |
Type | Natural |
Function | Antileprotic |
Drug Like Properties | Yes |
Molecular Weight | 320.34 |
Exact mass | 320.116092 |
Molecular formula | C19H16N2O3 |
XlogP | 2.5 |
Topological Polar Surface Area | 62.7 |
H-Bond Donor | 1 |
H-Bond Acceptor | 4 |
Rotational Bond Count | 2 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C=NC=C4C3=O)C=C)O |
Isomeric SMILE | N/A |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1104 |
Name | Alangiside |
Pubchem ID | 442161 |
KEGG ID | C09330 |
Source | Alangium lamarckii |
Type | Natural |
Function | Anthelmintic |
Drug Like Properties | No |
Molecular Weight | 505.51 |
Exact mass | 505.194796 |
Molecular formula | C25H31NO10 |
XlogP | -0.1 |
Topological Polar Surface Area | 158 |
H-Bond Donor | 5 |
H-Bond Acceptor | 10 |
Rotational Bond Count | 5 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | COC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)CO)O)O)O)C=C)O |
Isomeric SMILE | COC1=C(C=C2[C@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1160 |
Name | Ankorine |
Pubchem ID | 442166 |
KEGG ID | C09337 |
Source | Alangium lamarckii |
Type | Natural |
Function | Hypotensive |
Drug Like Properties | Yes |
Molecular Weight | 335.44 |
Exact mass | 335.209658 |
Molecular formula | C19H29NO4 |
XlogP | 2.6 |
Topological Polar Surface Area | 62.2 |
H-Bond Donor | 2 |
H-Bond Acceptor | 5 |
Rotational Bond Count | 5 |
IUPAC Name | (2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-8-ol |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=C(C(=C(C=C3C2CC1CCO)OC)OC)O |
Isomeric SMILE | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CCO)OC)OC)O |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1701 |
Name | Cephaelin |
Pubchem ID | 442195 |
KEGG ID | C09390 |
Source | Alangium lamarckii |
Type | Natural |
Function | Anti-amoebic |
Drug Like Properties | Yes |
Molecular Weight | 466.61 |
Exact mass | 466.283158 |
Molecular formula | C28H38N2O4 |
XlogP | 4.4 |
Topological Polar Surface Area | 63.2 |
H-Bond Donor | 2 |
H-Bond Acceptor | 6 |
Rotational Bond Count | 6 |
IUPAC Name | (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
Isomeric SMILE | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 1716 |
Name | Cephaelin |
Pubchem ID | 442195 |
KEGG ID | C09390 |
Source | Alangium lamarckii |
Type | Natural |
Function | Protein synthesis inhibitor |
Drug Like Properties | Yes |
Molecular Weight | 466.61 |
Exact mass | 466.283158 |
Molecular formula | C28H38N2O4 |
XlogP | 4.4 |
Topological Polar Surface Area | 63.2 |
H-Bond Donor | 2 |
H-Bond Acceptor | 6 |
Rotational Bond Count | 6 |
IUPAC Name | (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
Isomeric SMILE | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 3032 |
Name | Psychotrine |
Pubchem ID | 5462438 |
KEGG ID | C09612 |
Source | Alangium lamarckii |
Type | Natural |
Function | Anti-amoebic |
Drug Like Properties | Yes |
Molecular Weight | 464.60 |
Exact mass | 464.267508 |
Molecular formula | C28H36N2O4 |
XlogP | 4 |
Topological Polar Surface Area | 60 |
H-Bond Donor | 1 |
H-Bond Acceptor | 6 |
Rotational Bond Count | 6 |
IUPAC Name | 1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC |
Isomeric SMILE | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=C5C=C(C(=O)C=C5CCN4)OC)OC)OC |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |