NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compound28-homocastasterone
NPACT-IdNPACT00090
IUPAC(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Synonymsmethyl[(2ar,5ar,6s,6ar,9ar,10as,10br,10cs)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2h,5h-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetate
PubChem Id5487654
ClassSteroids
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsBCL2 | BCL2L1 | BID | CASP3 | CCNB1 | CDK2 | CDK4 | CDKN1A | CDKN1B | MDM2 | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyWADMTJKRYLAHQV-NKOPCKDMSA-N
InChi1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
SMILESOC(CCc1c2c(oc3c(c2=O)c(O)c(c(O)c3)CC=C(C)C)cc(O)c1OC)(C)C
SMART[H]O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C(=O)[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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