17-dimethylaminolobohedleolide
AlkaPlorer ID: AK033701
Synonym: '17-dimethylaminolobohedleolide'
IUPAC Name: (3R,3aS,6E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,8,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid
Structure
SMILES: C/C1=C\[C@@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC/C(C)=C/CC/C(C(=O)O)=C/CC1
InChI: InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1
InChIKey: HRPBIJBOFQXOTL-JEJSWHNFSA-N
Reference
Cytotoxic and Anti-inflammatory Cembranoids from the Soft Coral <i>Lobophytum crassum</i>
PubChem CID: 6475570
LOTUS: LTS0121534
NPASS: NPC150041
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Lobophytum | Alcyoniidae | Malacalcyonacea | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 375.5090000000002
TPSA？: 66.84
MolLogP？: 3.963600000000003
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | 55.0 | % | 10.1021/np990372p |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 3.3 | ug.mL-1 | 10.1021/np990372p |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 10.2 | ug.mL-1 | 10.1021/np990372p |