Armepavine
PubChem CID: 442169
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| Compound Synonyms | Armepavine, (-)-Armepavine, 524-20-9, R-Armepavine, Evoeuropine, Armepavine, (-)-, (R)-(-)-Armepavine, UNII-RE6Z59021R, Alkaloid D, from Evonymus europaea, ARMEPAVINE [MI], NSC 110381, Phenol,4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-, CHEBI:2826, RE6Z59021R, Phenol, 4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-, (R)-, NSC-110381, (-)-6,7-dimethoxy-1-p-hydroxybenzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline, 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol, (+-)-Armepavine, PHENOL, 4-(((1R)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)-, UNII-8A0GW472W3, L-Armepavine, Armepavine (8CI), Armepavine (Standard), Armepavine, (R)-isomer, Armepavine, (S)-isomer, TimTec1_005225, CHEMBL1186510, EX-A8003E, HY-N6857R, 4-(((1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenol, DTXSID901318368, HMS1548N11, AAA52420, HY-N6857, NSC785172, AKOS030488805, NSC-785172, MS-24590, CS-0027870, C09342, Q27105839 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| 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 | COcccccc6OC))))CCN[C@@H]6Ccccccc6))O)))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBKFZIUKXTWQTP-QGZVFWFLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.894 |
| Synonyms | armepavine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Armepavine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| 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 |
| Esol | -4.034497956521739 |
| Inchi | InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC |
| Nring | 3.0 |
| 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 Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Seriphidium Finitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all