ITCMDBv1
IngredientID 12254

Berberrubine

C19H16ClNO4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 10Ingredient: 1Reference: 1Target: 13Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12254
Core Entity Id
16789
Source Entity Count
1
Preferred Name
Berberrubine
Name En
Pubchem Id
145994872
Smiles Canonical
c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(=C([H])c(c(O[H])c(OC([H])([H])[H])c([H])c4[H])c45)C3=C5[H])c2[H]
Molecular Formula
C19H16ClNO4
Molecular Weight
357.7930
Inchikey
GYFSYEVKFOOLFZ-UHFFFAOYSA-N
Inchi
InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]
Cas Id
15401-69-1
Ob Score
35.7355
Mol Logp
-0.2027
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6130
Polar Surface Area
55.0000
Molecular Volume
205.0000
Alogp
3.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Berberrubine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berberrubine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Berberrubine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
berberrubine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
berberrubine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coptis chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15401-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
15401-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Berberoline chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Berberoline chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberrubine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Berberrubine chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beroline chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beroline chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC96347
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC96347
Role
alias
Source
itcmdb_public
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄连Coptis chinensis15401-69-117-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol9-Berberoline chloride9-Hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chlorideBerberrubine chlorideBeroline chlorideNSC96347chloride2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
15401-69-1
Herb
HBIN017897
Npass
NPC4669
Tcmid
2304
Tcmsp
MOL002894
Sym Map
SMIT05058
Tcm Id
124451244617830178316345
Pub Chem
1459948727270372704
Tcmbank
TCMBANKIN039204
Etcm Ingredient
berberrubine
Itcmdb Generated
ITX-INGREDIENT-903DDAAF9187

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
3
In Ch I
InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H
Mol Wt
357.7930000000001
Cas Id
15401-69-1
Smiles
c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(=C([H])c(c(O[H])c(OC([H])([H])[H])c([H])c4[H])c45)C3=C5[H])c2[H]
37 Flag
37
C Count
19
Mol Log P
-0.2027000000000007
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GYFSYEVKFOOLFZ-UHFFFAOYSA-N
Ob Score
35.73551135.7355112735.736
Suppress
0
Tcm Name
黄连
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄连/structure/berberrubine.mol2
Num Hdonors
1
Tcm Name En
Coptis chinensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
2
Drug Likeness
0.613
Num Hacceptors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]
Molecule Weight
322.36
Num H Acceptors
4
Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]
Herb Alias Names
Berberrubine chloride15401-69-1Berberrubine (chloride)9-hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chlorideBeroline chloride17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-olchlorideNSC963479-Berberoline chloride9-Hydroxy-10-methoxy-5,6-dihydro-[1,3]dioxolo-[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride
Molecular Weight
331.180
Molecular Volume
205
Molecular Weight
323
Molecule Formula
C19H15NO4|C19H16NO4
Molecular Formula
C19H25NO4
Molecular Formula
C19H16NO4
Molecular Formula
C19H16ClNO4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
55
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.854