Dihydroberberine
PubChem CID: 10217
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| Compound Synonyms | Dihydroberberine, 483-15-8, Dihydroberbine, Dihydroumbellatine, 7,8-Dihydroberberine, 9,10-Dimethoxy-6,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline, Lambertine, Berberine, dihydro-, NSC 331264, BRN 0344128, Dihydroberberine/dihydroumbellatine, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene, 9,10-Dimethoxy-2,3-(methylenedioxy)-13,13a-didehydroberbine, BERBINE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 5,8-dihydro-9,10-dimethoxy-, DTXSID70197476, 4-27-00-06505 (Beilstein Handbook Reference), NSC331264, 9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline, 9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline, 9,10-Dimethoxy-6,8-dihydro-5H-1,3-dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline, lambertin, 3bti, 9,10-dimethoxy-5,8-dihydro-6H-(1,3)dioxolo(4,5-g)isoquino(3,2-a)isoquinoline, 9,10-Dimethoxy-6,8-dihydro-5H-1,3-dioxolo(4,5-g)isoquinolino(3,2-a)isoquinoline, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-1(21),2,4(8),9,15(20),16,18-heptaene, MFCD00022312, Dihydroberberine (Standard), CHEMBL11848, SCHEMBL299738, Berberine, dihydro-(6CI,7CI), HY-N1934R, DTXCID80119967, CHEBI:192073, AAA48315, HY-N1934, BDBM50480308, AKOS016010627, NSC-331264, AC-34205, DA-62873, MS-25118, CS-0018246, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 5,8-dihydro-9,10-dimethoxy-(9CI), 9,10-Dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline #, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-1(21),2(10),3,8,15,17,19-heptaene, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,15,17,19-heptaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COccOC))cccc6CNCCccC6=C%10))cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Description | Alkaloid from Berberis vulgaris (barberry). Lambertine is found in tea and fruits. |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, P30122 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene |
| Prediction Hob | 1.0 |
| Class | Protoberberine alkaloids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO4 |
| Scaffold Graph Node Bond Level | C1=C2c3cc4c(cc3CCN2Cc2ccccc21)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZAGOOYMTPGPGF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -5.267 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.602 |
| Synonyms | Dihydroberberine, Dihydroberberine hydrochloride, lambertine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC=C(c)N(C)C, cOC |
| Compound Name | Dihydroberberine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.385125 |
| Inchi | InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Protoberberine alkaloids and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Berberis Chitria (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Tropaeolum Majus (Plant) Rel Props:Reference: