113021-53-7
AlkaPlorer ID: AK024168
Synonym: '', '5-epi-Smenospongine', '5-epi-smenospongine', '287967-28-6', 'Smenospongine'
IUPAC Name: 3-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-amino-4-hydroxycyclohexa-3,5-diene-1,2-dione
Structure
SMILES: C=C1CCC[C@@H]2[C@@](C)(CC3=C(O)C(=O)C=C(N)C3=O)[C@H](C)CC[C@@]12C
InChI: InChI=1S/C21H29NO3/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h10,13,17,25H,1,5-9,11,22H2,2-4H3/t13-,17+,20+,21+/m1/s1
InChIKey: LTNUWWZNTOSEML-WAAJQORZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 343.46700000000016
TPSA？: 80.38999999999999
MolLogP？: 3.9818000000000016
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|