Palmatrubine
PubChem CID: 10547386
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PALMATRUBINE, 16176-68-4, Palmaturbine, Palmatrubin, 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol, Dibenzo[a,g]quinolizinium, 5,6-dihydro-9-hydroxy-2,3,10-trimethoxy-, (3,10,11-trimethoxy-7,8-dihydro-6-azatetraphen-4-ylidene)oxidanium, Palmatrubine/Palmaturbine, CHEMBL3139798, SCHEMBL12904353, DTXSID301347303, HY-N2373, Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-2,3,10-trimethoxy-, AKOS030573556, AC-34036, DA-56562, CS-0022553, 2,3,10-Trimethoxy-5,6-dihydrodibenzo[a,g]quinolizinium-9-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCC[n+]c-c6cc%10OC)))))cccc6)cO)ccc6))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Inchi Key | QBUIDYLGKMWNEA-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | palmatrubine |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, c[n+](c)C |
| Compound Name | Palmatrubine |
| Exact Mass | 338.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 338.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| 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/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)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 Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042114