Canadine
PubChem CID: 34458
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| Compound Synonyms | Canadine, Tetrahydroberberine, 522-97-4, Xanthopuccine, Canadin, dl-Canadine, 29074-38-2, Canadine dl-form, Berberine, tetrahydro-, dl-Tetrahydroberberine, NSC 94918, (d,l)-Tetrahydroberberine, EINECS 208-338-2, V2SSH085X8, (+-)-Canadine, 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine,5,8,13,13a-tetrahydro-9,10-dimethoxy-, DTXSID5022724, CHEBI:22998, (+/-)-Canadine, CANADINE [MI], (+-)-Tetrahydroberberin, NSC-36351, NSC-94918, Berbine, 9,10-dimethoxy-2,3-(methylenedioxy)-, 5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine, CANADINE DL-FORM [MI], CHEMBL275097, DTXCID802724, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene, 9,10-Dimethoxy-2,3-(methylenedioxy)berbine, CANADINE, (+/-)-, NSC 36351, NSC36351, 5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-, 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline, 5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]benzo-1,3-dioxolo[5,6-a]quinolizine, 6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-, UNII-V2SSH085X8, 9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-(1,3)dioxolo(4,5-g)isoquino(3,2-a)isoquinoline, NCGC00016486-01, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaene, CAS-522-97-4, Prestwick_186, (.+-.)-Canadine, Tetrahydroberberine,THB, (.+/-.)-Canadine, Prestwick0_000672, Prestwick1_000672, Prestwick2_000672, Prestwick3_000672, CANADINE (DL-), Canadine, (.+-.)-, TimTec1_005946, Oprea1_387569, Oprea1_388593, (.+-.)-Tetrahydroberberine, BSPBio_000763, MLS001202314, SCHEMBL232164, Tetrahydroberberine (Standard), SPBio_002684, BPBio1_000841, HY-N0925R, 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-benzo(g)(1,3)benzodioxolo(5,6-a)quinolizine, 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-benzo[g][1,3]benzodioxolo[5,6-a]quinolizine, HMS1550O06, HMS1570G05, HMS2097G05, HMS2852B23, HMS3358B11, HMS3886O13, CAA08696, EBA07438, FAA09657, HY-N0925, NSC94918, Tox21_110451, BBL028121, BDBM50203122, MFCD00067284, s5153, STK722197, AKOS000277103, AKOS021856290, Tox21_110451_1, CCG-202815, FC19659, NCGC00173359-04, NCGC00173359-06, NCGC00173359-08, AC-34748, DA-58438, NCI60_003328, NCI60_042115, SMR000393885, VS-08674, Berbine,10-dimethoxy-2,3-(methylenedioxy)-, NS00080322, AC-542/20643025, AE-508/21132023, BRD-A69950438-001-04-5, BRD-A69950438-001-11-0, Q27109653, Berbine,10-dimethoxy-2,3-(methylenedioxy)-, (.+-.)-, 6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-, 5,8,13,13?-Tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-?]quinolizine, 6H-Benzo[g]-1,6-a]quinolizine, 5,8,13,13a-tetrahydro-9,10,dimethoxy-, (.+-.)-, (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene, 10-METHOXY-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-9-YL METHYL ETHER, 16,17-DIMETHOXY-5,7-DIOXA-13-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),3,8,15(20),16,18-HEXAENE, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2,4(8),9,15(20),16,18-hexaene, 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10.0^{4,8.0^{15,20]henicosa-2,4(8),9,15(20),16,18-hexaene, 9,10-bis(methyloxy)-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline, 9,10-Dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline #, Isoquinolino[2,1-b]isoquinoline, 5,6,7,8,13,13a-hexahydro-2,3-methylenedioxy-9,10-dimethoxy- |
|---|---|
| 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))cccc6CNCCccC6C%10))cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, P24941, Q962Y6, Q03164, Q9UIF8, P63092, P13726, Q9NUW8, Q03431, P43140, n.a., P05067 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT677 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZTUIEROBZXUFA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -2.468 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.056 |
| Synonyms | canadine, tetrahydroberberine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC |
| Compound Name | Canadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| 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 |
| Esol | -4.1267242 |
| Inchi | InChI=1S/C20H21NO4/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/h3-4,8-9,16H,5-7,10-11H2,1-2H3 |
| Smiles | COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC |
| Nring | 5.0 |
| 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 Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Ophiocarpa (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133 - 8. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:ISBN:9788172362461 - 11. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130 - 12. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all