121994-52-3
AlkaPlorer ID: AK028939
Synonym: '', 'Smenospongiarine', '5-epi-smenospongiarine'
IUPAC Name: 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25+,26+/m0/s1
InChIKey: VNDCVHMWISOLKI-DVBYZVISSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 413.60200000000026
TPSA？: 66.4
MolLogP？: 5.658800000000006
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|