l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID: 196528
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| Compound Synonyms | 78213-27-1, MB-1, MB-1 compound, l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline, DTXSID30228856, (3S)-6,7-Dimethoxy-3-[(1R)-1,2,3,4-tetrahydro-6,7-dihydroxy-8-methoxy-2-methyl-1-isoquinolinyl]-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(1,2,3,4-tetrahydro-6,7-dihydroxy-8-methoxy-2-methyl-1-isoquinolinyl)-, (S-(R*,S*))-, (3S)-6,7-Dimethoxy-3-[(1R)-1,2,3,4-tetrahydro-6,7-dihydroxy-8-methoxy-2-methyl-1-isoquinolinyl]-1(3H)-Isobenzofuranone, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(1,2,3,4-tetrahydro-6,7-dihydroxy-8-methoxy-2-methyl-1-isoquinolinyl)-, [S-(R*,S*)]- (9CI), DTXCID80151347, WIDCNZPRZAMWFV-AEFFLSMTSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC3CCCCC32)C2CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))C=O)O[C@@H]5[C@@H]NC)CCcc6cOC))ccc6)O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CCCCC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S)-3-[(1R)-6,7-dihydroxy-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H23NO7 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3ccccc32)c2ccccc21 |
| Inchi Key | WIDCNZPRZAMWFV-AEFFLSMTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | mb-1 |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=O)OC, cO, cOC |
| Compound Name | l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline |
| Exact Mass | 401.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 401.4 |
| 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/C21H23NO7/c1-22-8-7-10-9-12(23)17(24)20(28-4)14(10)16(22)18-11-5-6-13(26-2)19(27-3)15(11)21(25)29-18/h5-6,9,16,18,23-24H,7-8H2,1-4H3/t16-,18+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C(=C2[C@@H]1[C@@H]3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC)O)O |
| 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 Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042138