NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
CompoundBeta-Caryophyllene
NPACT-IdNPACT00321
IUPAC-
SynonymsBETA-CARYOPHYLLENE;trans-Caryophyllene;Caryophyllene;(-)-trans-Caryophyllene;.beta.-(E)-Caryophyllene;L-Caryophyllene;beta-Caryophyllen;(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
PubChem Id5281515
ClassTerpenoids
In-vitro anticancer activtiy 5 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNPNUFJAVOOONJE-GFUGXAQUSA-N
InChi1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
SMILESC1([C@H]2[C@H](C1)C(=C)CCC=C(CC2)C)(C)C
SMART[H]C([H])=C1/C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])[H]
CAS No.87-44-5
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C024714
HIT   C0040
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, MolPort, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), TimTec, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.