5-[(6,7-Dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol
PubChem CID: 167736
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| Compound Synonyms | 3'-Hydroxypapaverine, Palaudine, 18694-10-5, 5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol, Phenol, 5-((6,7-dimethoxy-1-isoquinolinyl)methyl)-2-methoxy-, 1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline, DTXSID90171955, CHEBI:175148 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))Ccncccc6ccOC))cc6)OC |
| 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 | 394.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2nccc3ccccc23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTJSWIPYMFUEPW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.737 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.122 |
| Synonyms | 1-(3-Hydroxy-4-methoxybenzyl)-6,7-dimethoxyisoquinoline, 3'-Hydroxypapaverine, (1's,2S,2'r,4's,7'r,9'r,10'r,11's)-11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl propanoic acid, palaudine |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, cnc |
| Compound Name | 5-[(6,7-Dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.671190133333334 |
| Inchi | InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all