(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-1-oxo-2-(2-phenylethyl)-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e]isoindole-6-carboxylic acid
AlkaPlorer ID: AK136039
Synonym: None
IUPAC Name: (3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-1-oxo-2-(2-phenylethyl)-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[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)C(=O)N(CCC1=CC=CC=C1)C3
InChI: InChI=1S/C28H37NO3/c1-26-16-12-23-27(2,14-7-15-28(23,3)25(31)32)22(26)11-10-20-21(26)18-29(24(20)30)17-13-19-8-5-4-6-9-19/h4-6,8-9,22-23H,7,10-18H2,1-3H3,(H,31,32)/t22-,23+,26-,27+,28-/m0/s1
InChIKey: FXECZUJUAUNQJV-JFBKWSFNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spongia ceylonensis | Spongia | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 435.6080000000002
TPSA？: 57.61
MolLogP？: 5.475300000000005
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 5
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 | 13000.0 | nM | 10.1021/acs.jnatprod.6b00158 |
| None | Unchecked | Inhibition | nan | % | 10.1021/acs.jnatprod.6b00158 |