Berbine
PubChem CID: 101707
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| Compound Synonyms | Berbine, Tetrahydroprotoberberine, 483-49-8, UNII-728C74FB5Z, BERBIN, 728C74FB5Z, BERBINE [MI], CHEBI:35611, DL-TETRAHYDROPROTOBERBERINE, PROTOBERBERINE, TETRAHYDRO-, 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-, (+/-)-TETRAHYDROPROTOBERBERINE, UNII-22VG5G3C6L, 5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine, 5,8,13,13A-TETRAHYDRO-6H-DIBENZO(A,G)QUINOLIZINE, SCHEMBL659757, DTXSID70870550, 6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline, DB-299372, Q27116529, 5,6,7,8,13,13a-hexahydro-isoquinolino[3,2-a]isoquinoline |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | cccccc6)CCNC6)CCcc6cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17N |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3ccccc3CCN1C2 |
| Inchi Key | BRLDZKPJJNASGG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | berbine, tetrahydroprotoberberine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C |
| Compound Name | Berbine |
| Exact Mass | 235.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 235.32 |
| 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 |
| Inchi | InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2 |
| Smiles | C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41 |
| 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 Polyalthia Longifolia (Plant) Rel Props:Reference:ISBN:9788185042145