3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,9H,12H,13H,15aH-cyclotetradeca[b]furan-10-carboxylic acid
AlkaPlorer ID: AK322537
Synonym: None
IUPAC Name: (3R,3aS,7E,10Z,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-3a,4,5,6,9,12,13,15a-octahydro-3H-cyclotetradeca[b]furan-10-carboxylic acid
Structure
SMILES: C/C1=C\[C@@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CCC(C)/C=C/C/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/h5,7,10,13,15,18-20H,6,8-9,11-12,14H2,1-4H3,(H,24,25)/b7-5+,16-13+,17-10-/t15?,18-,19-,20-/m0/s1
InChIKey: WLFVSQNOWMRTMD-ITSXAFBCSA-N
Reference
Cytotoxic and Anti-inflammatory Cembranoids from the Soft Coral <i>Lobophytum crassum</i>
PubChem CID: 45481551
LOTUS: LTS0154678
NPASS: NPC476344
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lobophytum crassum | Lobophytum | Alcyoniidae | Malacalcyonacea | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 375.5090000000002
TPSA？: 66.84
MolLogP？: 3.8195000000000014
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |
| Homo sapiens | Ca9-22 | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |
| Homo sapiens | HepG2 | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |
| Homo sapiens | MCF7 | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |
| Homo sapiens | MDA-MB-231 | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |
| None | NON-PROTEIN TARGET | IC50 | 5.0 | ug.mL-1 | 10.1021/np8004584 |