None
AlkaPlorer ID: AK324713
Synonym: None
IUPAC Name: ethyl 4-[3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoate
Structure
SMILES: CCOC(=O)CCCN1C=CC(CC[C@@]2(O)[C@H](C)CC[C@H]3C(C)(C)CCC[C@@]32C)=C1C#N
InChI: InChI=1S/C27H42N2O3/c1-6-32-24(30)9-7-17-29-18-13-21(22(29)19-28)12-16-27(31)20(2)10-11-23-25(3,4)14-8-15-26(23,27)5/h13,18,20,23,31H,6-12,14-17H2,1-5H3/t20-,23+,26+,27-/m1/s1
InChIKey: WCDSYPWJEBDYTA-VNBBPEHGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Vitex trifolia | Vitex | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 442.6440000000004
TPSA？: 75.25
MolLogP？: 5.629280000000007
Number of H-Donors: 1
Number of H-Acceptors: 5
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 |