2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
Basic information
- CAS
3019-51-0- Standard SMILES
COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C- InChIKey
LINHZVMHXABQLB-UHFFFAOYSA-N- Molecular formula
- C19H21NO4
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.14705815
Overview
Isoboldine has been reported in Stephania excentrica, Thalictrum foetidum, and other organisms with data available.
Names & identifiers
- Preferred name
- 2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
- IUPAC
- 2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
- English name
- 3-(carboxymethyl)-8,13,18-trimethyl-21H,23H-Porphine-2,7,12,17-tetrapropanoic acid
- Molecular formula
- C19H21NO4
- Molecular weight
- 327.37
Names & synonyms
2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol5164-93-2starbld0001242(.+/-.)-IsoboldineCHEMBL4083068SCHEMBL11240744LINHZVMHXABQLB-UHFFFAOYSA-NNSC1139831,9-Dihydroxy-2,10-dimethoxyaporphineAporphine, 2,5-dihydroxy-3,6-dimethoxy-6a.alpha.-Aporphine-1, 2,10-dimethoxy-NS00123154
Show more names
IsoboldineISOBOLDINE(RG)(+)-IsoboldinePentaporphyrin Iboldine Impurity3-(carboxymethyl)-8Bordin EP Impurity D(6S)-5,6,6a,7-Tetrahydro-2,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-1,9-diol
(.+/-.)-1,9-Dihydroxy-2,10-dimethoxyaporphineAK-906/21251001Aporphine-1,9-diol, 2,10-dimethoxy-, (.+/-.)-3-(carboxymethyl)-8,13,18-trimethyl-21H,23H-Porphine-2,7,12,17-tetrapropanoic acid4H-Dibenzo[de,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (S)-4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-4H-Dibenzo[de,g]quinoline-1,9-diol, 5,6,6a,7-tetrahydro-2,10-dimethoxy-6-methyl-, (.+/-.)-
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Melting point
- 180 °C · 180 °C
- Boiling point
- 529.3 · 529.3±50.0 °C(Predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- pka
- 9.52 · 9.52±0.20(Predicted)
- FDA UNII
- 2 E511AJ · M002E511AJ
Chemistry & industry
Applications
DescriptionAll aporphine alkaloid occurring in the trunk bark of Nandina domestica and also present in Symplocos celastrina Mart. The alkaloid is dextrorotatory with [0:1b3 + 65.3° (CHCI3). Two methoxyl group, two hydroxyl groups and a methylimino group are present.
UsesA new isoquinoline alkaloid from Litsea cubeba as antibacterial agent.
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