Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride
PubChem CID: 72703
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| Compound Synonyms | Berberrubine, Berberrubine chloride, 15401-69-1, Berberrubine (chloride), 9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride, Beroline chloride, 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol, chloride, NSC96347, Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride, 9-Berberoline chloride, 9-Hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride, 9-Berberoline Chloride, 9-Demethoxy-9-hydroxyberberinium Chloride, Berberrubine Chloride, Beroline Chloride, , Beberrubine Chloride, 5,6-Dihydro-9-hydroxy-10-methoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium chloride, Berberrubine hydrochloride, Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride, BERBERRUBINE, DIHYDRATE, CHEMBL1223099, CHEBI:175111, BCP29956, Berberrubine (chloride) (Standard), NSC 96347, NSC-96347, AKOS025149081, CCG-268127, FB74002, HY-125850R, AC-34896, AS-77884, DA-51056, HY-125850, CS-0009733, Berberrubine chloride pound>>Beroline chloride, 10.14272/GYFSYEVKFOOLFZ-UHFFFAOYSA-N.1, doi:10.14272/GYFSYEVKFOOLFZ-UHFFFAOYSA-N.1, Benzo[g]-1,6-a]quinolizium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride,, Berbinium,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride, {17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-ylidene}oxidanium chloride, 112-352-3, Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride (9CI) |
|---|---|
| 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(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O))c[n+]c-cccOCOc5cc9CC%13)))))))))))c6.[Cl-] |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 |
| Inchi Key | GYFSYEVKFOOLFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | berberrubine, berberrubine chloride |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], c1cOCO1, cO, cOC, c[n+](c)C |
| Compound Name | Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride |
| Exact Mass | 357.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.077 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 357.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21, /h2-3,6-9H,4-5,10H2,1H3, 1H |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-] |
| 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 Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Reference:ISBN:9788172362300