Cherylline
PubChem CID: 90075
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| Compound Synonyms | Cherylline, Cheryllin, 23367-61-5, (4S)-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, DTXSID40177922, C12167, (-)-Cherylline, AC1L3J7R, CHEBI:31391, DTXCID00100413, Q27114300 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))CNC[C@H]6cccccc6))O)))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC(C2CNCC3CCCCC32)CC1 |
| Classyfire Subclass | 4-phenyltetrahydroisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CNCc3ccccc32)cc1 |
| Inchi Key | VXXVFIKKBBVGIR-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cherylline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Cherylline |
| Exact Mass | 285.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 285.34 |
| 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/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1 |
| Smiles | CN1C[C@H](C2=CC(=C(C=C2C1)O)OC)C3=CC=C(C=C3)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 Crinum Latifolium (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138