None
AlkaPlorer ID: AK324715
Synonym: None
IUPAC Name: [(1R,3R,4R,4aS,8aS)-4-[2-[2-cyano-1-(2-hydroxyethyl)pyrrol-3-yl]ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=C(C#N)N(CCO)C=C2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChI: InChI=1S/C25H38N2O4/c1-17-15-21(31-18(2)29)22-23(3,4)9-6-10-24(22,5)25(17,30)11-7-19-8-12-27(13-14-28)20(19)16-26/h8,12,17,21-22,28,30H,6-7,9-11,13-15H2,1-5H3/t17-,21-,22+,24+,25-/m1/s1
InChIKey: YBWADVAVWMNGEP-KPJFKLOUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Vitex trifolia | Vitex | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 430.5890000000003
TPSA？: 95.48
MolLogP？: 3.819880000000003
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CNE | Activity | None | None | 10.1021/acs.jnatprod.6b01195 |
| Homo sapiens | CNE-2 | Activity | None | None | 10.1021/acs.jnatprod.6b01195 |