Pervilleine B
AlkaPlorer ID: AK016495
Synonym: None
IUPAC Name: [(3S,6S)-8-methyl-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
Structure
SMILES: COC1=C(OC)C(OC)=CC(/C=C/C(=O)O[C@H]2CC3C[C@H](OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)CC2N3C)=C1
InChI: InChI=1S/C30H37NO10/c1-31-19-14-20(40-30(33)18-12-25(36-4)29(39-7)26(13-18)37-5)16-21(31)22(15-19)41-27(32)9-8-17-10-23(34-2)28(38-6)24(11-17)35-3/h8-13,19-22H,14-16H2,1-7H3/b9-8+/t19?,20-,21?,22-/m0/s1
InChIKey: KKZAOZSLMGOEFU-ZAXSSQMLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythroxylum pervillei | Erythroxylum | Erythroxylaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 571.6230000000002
TPSA？: 111.22000000000004
MolLogP？: 3.7553000000000014
Number of H-Donors: 0
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Col2 | ED50 | 1.3 | ug ml-1 | 10.1021/np010295+ |
| Homo sapiens | KB | ED50 | 20.0 | ug ml-1 | 10.1021/np010295+ |
| Homo sapiens | LNCaP | ED50 | 1.0 | ug ml-1 | 10.1021/np010295+ |
| Homo sapiens | LOX IMVI | Activity | nan | None | 10.1021/np010295+ |
| Homo sapiens | Lu1 | ED50 | 3.1 | ug ml-1 | 10.1021/np010295+ |
| Homo sapiens | P-glycoprotein 1 | Activity | nan | None | 10.1021/np010295+ |
| Homo sapiens | SK-OV-3 | IC50 | 3800.0 | nM | 10.1021/np010295+ |
| Homo sapiens | SW626 | ED50 | 3.2 | ug ml-1 | 10.1021/np010295+ |
| None | NON-PROTEIN TARGET | ED50 | 0.1 | ug ml-1 | 10.1021/np010295+ |
| None | NON-PROTEIN TARGET | ED50 | 8.8 | ug ml-1 | 10.1021/np010295+ |
| None | NON-PROTEIN TARGET | ED50 | 9.4 | ug ml-1 | 10.1021/np010295+ |
| None | NON-PROTEIN TARGET | IC50 | 120.0 | nM | 10.1021/np010295+ |
| None | NON-PROTEIN TARGET | IC50 | 10000.0 | nM | 10.1021/np010295+ |