7-O-Demethyl a-Narcotine
PubChem CID: 11372950
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| Compound Synonyms | 68353-55-9, 7-O-Demethyl a-Narcotine, (3S)-7-hydroxy-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one, ICGJAAVPMLXDHF-AEFFLSMTSA-N, (3S)-7-Hydroxy-6-methoxy-3-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone, [S-(R*,S*)]-7-hydroxy-6-methoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone, 7-Hydroxy-alpha-narcotine, , CHEMBL224797, SCHEMBL15656749, (S)-7-hydroxy-6-methoxy-3-((R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo-[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]6[C@H]OC=O)cc5cccc6O))OC)))))))))))C))))ccc6OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S)-7-hydroxy-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO7 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 |
| Inchi Key | ICGJAAVPMLXDHF-AEFFLSMTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 5'-o-demethylnarcotine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cO, cOC |
| Compound Name | 7-O-Demethyl a-Narcotine |
| Exact Mass | 399.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.4 |
| 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/C21H21NO7/c1-22-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)16(22)18-11-4-5-12(25-2)17(23)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)O)C(=O)O4)OC)OCO3 |
| 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 Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279