(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-2-(3-methylbutyl)-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e]isoindole-6-carboxylic acid
AlkaPlorer ID: AK136042
Synonym: None
IUPAC Name: (3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-2-(3-methylbutyl)-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e]isoindole-6-carboxylic acid
Structure
SMILES: CC(C)CCN1CC2=C(CC[C@@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]23C)C1=O
InChI: InChI=1S/C25H39NO3/c1-16(2)10-14-26-15-18-17(21(26)27)7-8-19-23(18,3)13-9-20-24(19,4)11-6-12-25(20,5)22(28)29/h16,19-20H,6-15H2,1-5H3,(H,28,29)/t19-,20+,23-,24+,25-/m0/s1
InChIKey: UMWFLPKNTCIRHN-DNRDEDMTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Spongia ceylonensis | Spongia | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 401.5910000000002
TPSA？: 57.61000000000001
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 | 87.0 | % | 10.1021/acs.jnatprod.6b00158 |
| None | Unchecked | IC50 | 18000.0 | nM | 10.1021/acs.jnatprod.6b00158 |
| None | Unchecked | Inhibition | nan | % | 10.1021/acs.jnatprod.6b00158 |