NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound3-beta-trans-(3,4-dihydroxycinnamoyl-oxy)olean-12-en-28-oic acid
NPACT-IdNPACT00124
IUPAC(4aS,6aS,6bR,10S,12aR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms-
PubChem Id9873829
ClassSteroids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyOJEUMHQEAMVIBI-FDQLJXGRSA-N
InChi1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26?,29?,30?,31-,36-,37+,38+,39-/
SMILESO([C@@H]1C([C@H]2[C@@]([C@H]3[C@]([C@]4(C(=CC3)[C@@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)C)C(=O)/C=C/c1cc(O)c(O)cc1
SMARTO=C(C=CC1=CC(O)=C(O)C=C1)O[C@H]1CC[C@@]2([#6])[C@@H](CC[C@]3([#6])[C@H]2CC=C2[C@H]4C[C@@]([#6])([#6])CC[C@@]4(CC[C@@]32[#6])C(O)=O)[C@]1([#6])[#6]
CAS No.-
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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