121994-51-2
AlkaPlorer ID: AK028520
Synonym: '', 'Smenospongidine'
IUPAC Name: 3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(2-phenylethylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC4=CC=CC=C4)C3=O)[C@@H](C)CC[C@@]12C
InChI: InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,10-11,17,20,25,30,33H,1,8-9,12-16,18H2,2-4H3/t20-,25+,28-,29+/m0/s1
InChIKey: CVUGQYANPDQHFV-DAORKYKSSA-N
Reference
The structures and stereochemistry of cytotoxic sesquiterpene quinones from dactylospongia elegans
LOTUS: LTS0114555
SuperNatural Ⅲ: SN0056927-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 447.61900000000026
TPSA？: 66.4
MolLogP？: 5.855400000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | Inhibition | None | % | 10.1016/j.bmcl.2014.04.116 |