Corlumine
PubChem CID: 72615
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| Compound Synonyms | Corlumine, 485-51-8, 6-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)furo[3,4-e][1,3]benzodioxol-8(6H)-one, 6-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one, NSC32983, [R,(-)]-6-[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one, Oprea1_526567, SCHEMBL673295, DTXSID80964075, SZDGAZFTAUFFQH-UHFFFAOYSA-N, EDA08264, NSC-32983, B2703-477461, [6S,(+)]-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)furo[3,4-E][1,3]benzodioxol-8(6H)-one #, 6-(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one, Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)-,(R-(R*,S*))-, Furo[3,3-benzodioxol-8(6H)-one, 6-(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)-, [R-(R*,S*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC6COC=O)cc5cccc6OCO5)))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3 |
| Inchi Key | SZDGAZFTAUFFQH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-carlumine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Corlumine |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Vaginans (Plant) Rel Props:Reference:ISBN:9788172362133