Psychotrin
PubChem CID: 3496498
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| Compound Synonyms | Psychotrin, MEGxp0_001991, CHEBI:181080, AKOS040734392, NCGC00385294-01, 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol, NCGC00385294-01_C28H36N2O4_6-Isoquinolinol, 1-[(3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl)methyl]-3,4-dihydro-7-methoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CCCCNCCccC6CC%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 |
| Inchi Key | NCALAYAMQHIWMN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | psychotrin |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=NC, cO, cOC |
| Compound Name | Psychotrin |
| Exact Mass | 464.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3 |
| Smiles | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9770972795006