None
AlkaPlorer ID: AK324714
Synonym: None
IUPAC Name: 4-[3-[2-[(1R,2R,4aS,6S,8aS)-6-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2-cyanopyrrol-1-yl]butanoic acid
Structure
SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]2(O)CCC2=C(C#N)N(CCCC(=O)O)C=C2)C1(C)C
InChI: InChI=1S/C27H40N2O5/c1-18-8-9-22-25(3,4)23(34-19(2)30)11-13-26(22,5)27(18,33)14-10-20-12-16-29(21(20)17-28)15-6-7-24(31)32/h12,16,18,22-23,33H,6-11,13-15H2,1-5H3,(H,31,32)/t18-,22+,23+,26+,27-/m1/s1
InChIKey: REQOGKCAIWGQHB-OJGGQVDOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Vitex trifolia | Vitex | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 472.6260000000003
TPSA？: 112.55
MolLogP？: 4.692380000000004
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 |