(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-3-oxo-2,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindole-6-carboxylic acid
AlkaPlorer ID: AK136061
Synonym: None
IUPAC Name: (3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-3-oxo-2,4,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindole-6-carboxylic acid
Structure
SMILES: C[C@]12CCC[C@](C)(C(=O)O)[C@@H]1CC[C@@]1(C)C3=C(CC[C@H]21)CN=C3O
InChI: InChI=1S/C20H29NO3/c1-18-8-4-9-20(3,17(23)24)14(18)7-10-19(2)13(18)6-5-12-11-21-16(22)15(12)19/h13-14H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t13-,14-,18-,19-,20+/m1/s1
InChIKey: BICKYNKDFFMMHJ-MOPYOMAISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spongia ceylonensis | Spongia | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 331.4560000000001
TPSA？: 69.89
MolLogP？: 4.360500000000003
Number of H-Donors: 2
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 |