None
AlkaPlorer ID: AK324712
Synonym: None
IUPAC Name: 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]-1H-pyrrole-2-carbonitrile
Structure
SMILES: C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=C(C#N)NC=C1
InChI: InChI=1S/C21H32N2O/c1-15-6-7-18-19(2,3)10-5-11-20(18,4)21(15,24)12-8-16-9-13-23-17(16)14-22/h9,13,15,18,23-24H,5-8,10-12H2,1-4H3/t15-,18+,20+,21-/m1/s1
InChIKey: GGIXQCDPYPHBAG-WUHBCXKYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Vitex trifolia | Vitex | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 328.49999999999994
TPSA？: 59.81
MolLogP？: 4.812580000000004
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CNE | IC50 | 8700.0 | nM | 10.1021/acs.jnatprod.6b01195 |
| Homo sapiens | CNE-2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.6b01195 |