121994-53-4
AlkaPlorer ID: AK033435
Synonym: '5-epi-smenospongorine', '764648-37-5'
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-methylpropylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChI: InChI=1S/C25H37NO3/c1-15(2)14-26-19-12-20(27)23(29)18(22(19)28)13-25(6)17(4)10-11-24(5)16(3)8-7-9-21(24)25/h12,15,17,21,26,29H,3,7-11,13-14H2,1-2,4-6H3/t17-,21+,24-,25+/m0/s1
InChIKey: HKFPJBYYBSZFCI-SYUMXFIHSA-N
Reference
The structures and stereochemistry of cytotoxic sesquiterpene quinones from dactylospongia elegans
LOTUS: LTS0242223
SuperNatural Ⅲ: SN0127917-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 399.5750000000002
TPSA？: 66.4
MolLogP？: 5.268700000000004
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 3
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 |