(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID: 102067840
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))C[C@H]NC)CCcc6ccOC))cc6)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Inchi Key | HZRFPHXHCRIHFX-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | protosinomenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| 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/C19H23NO4/c1-20-7-6-13-10-17(22)19(24-3)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)OC)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 Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042084