Psychotrine dihydrogen oxalate
PubChem CID: 65379
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Psychotrine dihydrogen oxalate, 30959-09-2, Emetan-6'-ol, 1',2'-didehydro-7',10,11-trimethoxy-, ethanedioate (1:2) (salt), 1-[[(2R,3R,11bS)-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, oxalic acid, DTXSID80953101, Oxalic acid--7',10,11-trimethoxy-1',5'-didehydro-5',6'-dihydroemetan-6'-one (1/1), 1-[[(2R,3R,11bS)-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, oxalic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OC=O)C=O)O.CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[[(2R,3R,11bS)-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, oxalic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38N2O8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1 |
| Inchi Key | LDPBSCQIEPAWML-TWAIVCOHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | psychotrine dihydrogen oxalate |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, O=C(O)C(=O)O, cC(C)=NC, cO, cOC |
| Compound Name | Psychotrine dihydrogen oxalate |
| Exact Mass | 554.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.263 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36N2O4.C2H2O4/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, 3-1(4)2(5)6/h12-15,17,20,24,31H,5-11,16H2,1-4H3, (H,3,4)(H,5,6)/t17-,20-,24-, /m0./s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC.C(=O)(C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Reference:ISBN:9788172361792