(S)-autumnaline
PubChem CID: 13878324
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| Compound Synonyms | (S)-autumnaline, 23068-65-7, (1S)-1-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, Autumnaline, CHEBI:80672, DTXSID50551719, Q27149714, (1S)-1-[2-(3-Hydroxy-4,5-dimethoxyphenyl)ethyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Phenethylisoquinoline alkaloids |
| Deep Smiles | COcccCC[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))ccc6OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phenethylisoquinoline alkaloids |
| Scaffold Graph Node Level | C1CCC(CCC2NCCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H27NO5 |
| Scaffold Graph Node Bond Level | c1ccc(CCC2NCCc3ccccc32)cc1 |
| Inchi Key | GZUNPCNPOLOTLX-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | autumnaline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (S)-autumnaline |
| Exact Mass | 373.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 373.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CCC3=CC(=C(C(=C3)OC)OC)O)O)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 Colchicum Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279