Demethyleneberberine
PubChem CID: 363209
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| Compound Synonyms | Demethyleneberberine, 25459-91-0, 9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol, DTXSID80180132, Dehydrostepholidine chloride, Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-, CHEMBL575979, DEMETHYLENEBERBERINE CHLORIDE, NSC627882, 9,10-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2,3-diol, 10,11-DIHYDROXY-3,4-DIMETHOXY-7,8-DIHYDRO-6??-AZATETRAPHEN-6-YLIUM, 2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one, 2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one, CHEMBL379449, SCHEMBL2742479, DTXCID90102623, CHEBI:229199, HY-N0592, BDBM50300549, s3299, AKOS037514619, FD74150, Demethyleneberberine - Bio-X trade mark, AC-34618, BD300070, DA-62766, NCI60_008951, CS-0009603, AE-508/21132017, 9,10-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-2,3-diol, 2,3-Dihydroxy-9,10-dimethoxy-5,6-dihydro-isoquino[3,2-a]isoquinolinylium chloride, 9,10-Dimethoxy-5,6-dihydro-7lambda~5~-isoquino[3,2-a]isoquinoline-2,3-diol hydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16678 |
| Iupac Name | 9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Inchi Key | HVTCKKMWZDDWOY-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | demethyleneberberine |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, c[n+](c)C |
| Compound Name | Demethyleneberberine |
| Exact Mass | 324.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 324.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.3 |
| 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/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)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 Coptis Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:npass_chem_all