Secoobaberine; (S)-form, 1''-Carboxylic acid, O12'-de-Me, Me ester
AlkaPlorer ID: AK033273
Synonym: 'Tejedine', '(-)-Tejedine'
IUPAC Name: methyl 3-[4-[[(1S)-6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxybenzoate
Structure
SMILES: COC(=O)C1=CC=C(O)C(OC2=CC=C(C[C@H]3C4=C(C=C(OC)C(OC)=C4OC4=CC5=C(C=C4OC)CCN(C)C5=O)CCN3C)C=C2)=C1
InChI: InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3/t28-/m0/s1
InChIKey: ZDYMPVYROQQXLO-NDEPHWFRSA-N
Reference
Isoquinoline alkaloids from Berberis Vulgaris subsp. Australis
PubChem CID: 11308369
LOTUS: LTS0041015
SuperNatural Ⅲ: SN0467833-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Berberis vulgaris | Berberis | Berberidaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 668.743
TPSA？: 116.23
MolLogP？: 6.189000000000007
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|