Smenospongine B
AlkaPlorer ID: AK060085
Synonym: None
IUPAC Name: 2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]acetic acid
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCC(=O)O)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h10,14,18,24,29H,1,5-9,11-12H2,2-4H3,(H,26,27)/t14-,18+,22+,23+/m0/s1
InChIKey: NNDNTSLKXNJKMJ-LAHPKLRZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 401.5030000000002
TPSA？: 103.70000000000002
MolLogP？: 3.697300000000002
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO-K1 | GI50 | 3000.0 | nM | 10.1021/np100669p |
| Homo sapiens | HT-29 | GI50 | 6000.0 | nM | 10.1021/np100669p |
| Homo sapiens | MCF7 | GI50 | 10000.0 | nM | 10.1021/np100669p |
| Homo sapiens | NCI-H460 | GI50 | 6000.0 | nM | 10.1021/np100669p |
| Homo sapiens | SF-268 | GI50 | 9700.0 | nM | 10.1021/np100669p |