(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-2-(3-methylbutyl)-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e]isoindole-6-carboxylic acid
AlkaPlorer ID: AK136050
Synonym: None
IUPAC Name: (3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-2-(3-methylbutyl)-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e]isoindole-6-carboxylic acid
Structure
SMILES: CC(C)CCN1CC2=C(C1=O)[C@]1(C)CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)O)[C@H]1CC2
InChI: InChI=1S/C25H39NO3/c1-16(2)10-14-26-15-17-7-8-18-23(3)11-6-12-25(5,22(28)29)19(23)9-13-24(18,4)20(17)21(26)27/h16,18-19H,6-15H2,1-5H3,(H,28,29)/t18-,19-,23-,24-,25+/m1/s1
InChIKey: YBFBLICDGYTHKZ-IKUZIKMWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spongia ceylonensis | Spongia | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 401.5910000000003
TPSA？: 57.61
MolLogP？: 5.278700000000005
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | Survival | 100.0 | % | 10.1021/acs.jnatprod.6b00158 |
| None | Unchecked | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.6b00158 |