Smenospongine C
AlkaPlorer ID: AK050035
Synonym: None
IUPAC Name: 3-[[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]propanoic acid
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(=O)O)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,30H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1
InChIKey: ADOWBZYFYUOPDL-ZZWUPXSGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 415.53000000000026
TPSA？: 103.70000000000002
MolLogP？: 4.087400000000003
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 | 18000.0 | nM | 10.1021/np100669p |
| Homo sapiens | HT-29 | GI50 | 28000.0 | nM | 10.1021/np100669p |
| Homo sapiens | MCF7 | GI50 | 31000.0 | nM | 10.1021/np100669p |
| Homo sapiens | NCI-H460 | GI50 | 14000.0 | nM | 10.1021/np100669p |
| Homo sapiens | SF-268 | GI50 | 20000.0 | nM | 10.1021/np100669p |