Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31649
- Core Entity Id
- 38366
- Source Entity Count
- 1
- Preferred Name
- (r)-canadine
- Name En
- Pubchem Id
- 443422
- Smiles Canonical
- COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- VZTUIEROBZXUFA-MRXNPFEDSA-N
- 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/t16-/m1/s1
- Isomeric Smiles
- COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
- Cas Id
- 522-97-4
- Ob Score
- 55.3669
- Mol Logp
- 3.0880
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-Canadine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-canadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(r)-canadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Canadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Tetrahydroberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Tetrahydroberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Canadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Canadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Tetrahydroberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Tetrahydroberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
2086-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2086-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476501
Role
alias
Source
itcmdb_public
Preferred
No
Name
Canadine d-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Canadine d-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Canadine, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MB5J6D245F
Role
alias
Source
HERB_v2
Preferred
No
Name
MB5J6D245F
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Canadine(+)-Tetrahydroberberine(R)-(+)-Canadine(R)-(+)-Tetrahydroberberine2086-96-6CHEMBL476501Canadine d-form [MI]Canadine, (+)-MB5J6D245F
Cross References
Trusted external identifiers retained for this final record.
Cas
522-97-4
Herb
HBIN041970
Npass
NPC138487
Tcmid
21040235633057
Tcmsp
MOL002903
Sym Map
SMIT01806SMIT05064SMIT14559SMIT17892
Tcm Id
5465985
Pub Chem
443422
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
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/t16-/m1/s1
Mol Wt
339.3910000000001
Cas Id
522-97-4
Mol Log P
3.088000000000001
Version
v1,v2
In Ch Ikey
VZTUIEROBZXUFA-MRXNPFEDSA-N
Ob Score
55.3668734855.367
Suppress
0
Num Hdonors
0
Drug Likeness
0.841
Num Hacceptors
5
Isomeric Smiles
COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Molecule Weight
339.42
Canonical Smiles
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
Herb Alias Names
(R)-(+)-Canadine2086-96-6(+)-Tetrahydroberberine(+)-CanadineCanadine, (+)-Canadine d-form [MI](R)-(+)-TetrahydroberberineCHEMBL476501MB5J6D245F
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2