1,2-Dehydroreticuline
PubChem CID: 440930
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| Compound Synonyms | 1,2-Dehydroreticuline, reticulinylium, 16202-17-8, CHEBI:18363, DTXSID60331544, 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol, 7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium, 1-((3-hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol, 1,2-Dehydroreticulinium, C06167, SCHEMBL3079881, DTXCID10282638, Q27103030, 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))CC=[N+]C)CCcc6ccO)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 | 466.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22NO4+ |
| Scaffold Graph Node Bond Level | c1ccc(CC2=[NH+]CCc3ccccc32)cc1 |
| Inchi Key | ZALYXKJOOUDZCC-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1,2-dehydroreticuline |
| Esol Class | Soluble |
| Functional Groups | cC(C)=[N+](C)C, cO, cOC |
| Compound Name | 1,2-Dehydroreticuline |
| Exact Mass | 328.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 328.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 |
| Smiles | C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)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 Papaver Somniferum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163