Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 9Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12252
- Core Entity Id
- 16786
- Source Entity Count
- 1
- Preferred Name
- Berberine chloride
- Name En
- Pubchem Id
- 12456
- Smiles Canonical
- COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-]
- Molecular Formula
- C20H18ClNO4
- Molecular Weight
- 371.8200
- Inchikey
- VKJGBAJNNALVAV-UHFFFAOYSA-M
- Inchi
- InChI=1S/C20H18NO4.ClH/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;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
- Isomeric Smiles
- COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 0.1003
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Berberine Chloride
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Berberine Hydrochloride
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Berberine Chloride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berberine Hydrochloride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berberine chloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Berberine chloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Berberine hydrochloride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Berberine hydrochloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Berberine hydrochloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
berberine chloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
berberine hydrochloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
633-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
633-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzodioxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzodioxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberine (chloride)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berberine HCl
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberine HCl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berberine chloride [JAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberine chloride [JAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berberine hydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berberine hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberinium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berberinium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural Yellow 18
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural Yellow 18
Role
alias
Source
HERB_v2
Preferred
No
Name
berberine chloride
Role
alias
Source
TCMBank
Preferred
No
Name
berberine chloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Berberine Hydrochloride633-65-8BenzodioxideBerberine (chloride)Berberine HClBerberine chloride [JAN]Berberinium chlorideBerberinumNatural Yellow 18
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017894HBIN017895
Sym Map
SMIT22579SMIT22580
Tcm Id
102781027912443124441482914830
Pub Chem
12456155074
Tcmbank
TCMBANKIN021761TCMBANKIN030201
Etcm Ingredient
Berberine hydrochloride
Itcmdb Generated
ITX-INGREDIENT-4B9E563AED84ITX-INGREDIENT-6DEB357C5EB2ITX-INGREDIENT-A782174C2EB1
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsQC ingredients
In Ch I
InChI=1S/C20H18NO4.ClH/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;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
Mol Wt
371.8200000000002
Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-]COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
Mol Log P
0.1002999999999994
Version
v2
In Ch Ikey
VKJGBAJNNALVAV-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.599
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]
Herb Alias Names
berberine chlorideBerberine hydrochloride633-65-8Berberinium chlorideBenzodioxideBerberine (chloride)Berberine HClNatural Yellow 18BerberinumBerberine chloride [JAN]
Molecular Weight
372.100
Molecular Weight
371.8 g/mol389.8 g/mol
Molecule Formula
C20H17NO4·HClC20H18ClNO4
Molecular Formula
C20H19ClNO4+
Molecular Formula
C20H18ClNO4C20H20ClNO5
Molecular Formula
C20H18ClNO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.674