7-[(1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl)methyl]-5-(acetyloxy)-1,3-benzoxazol-6-yl acetate
AlkaPlorer ID: AK135162
Synonym: None
IUPAC Name: [7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-acetyloxy-1,3-benzoxazol-5-yl] acetate
Structure
SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C4OC=NC4=CC(OC(C)=O)=C3OC(C)=O)[C@@H](C)CC[C@]12C
InChI: InChI=1S/C26H33NO5/c1-15-8-7-9-22-25(15,5)11-10-16(2)26(22,6)13-19-23-20(27-14-30-23)12-21(31-17(3)28)24(19)32-18(4)29/h12,14,16,22H,1,7-11,13H2,2-6H3/t16-,22+,25+,26+/m0/s1
InChIKey: LBTUMRYFDFRELU-NDHSLDTFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dactylospongia elegans | Dactylospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 439.5520000000003
TPSA？: 78.63
MolLogP？: 6.019700000000007
Number of H-Donors: 0
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO-K1 | GI50 | 5200.0 | nM | 10.1021/np100669p |
| Homo sapiens | HT-29 | GI50 | 15000.0 | nM | 10.1021/np100669p |
| Homo sapiens | MCF7 | GI50 | 19000.0 | nM | 10.1021/np100669p |
| Homo sapiens | NCI-H460 | GI50 | 6800.0 | nM | 10.1021/np100669p |
| Homo sapiens | SF-268 | GI50 | 9000.0 | nM | 10.1021/np100669p |