Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16642
- Core Entity Id
- 21666
- Source Entity Count
- 1
- Preferred Name
- Demethyleneberberine
- Name En
- Pubchem Id
- 101404949
- Smiles Canonical
- COC1=C(C2=C[NH+]3CCC4=CC(=O)C(=CC4=C3C=C2C=C1)O)OC
- Molecular Formula
- C19H18NO4+
- Molecular Weight
- 324.3560
- Inchikey
- HVTCKKMWZDDWOY-UHFFFAOYSA-O
- Inchi
- InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1
- Isomeric Smiles
- COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
- Cas Id
- 25459-91-0
- Ob Score
- Mol Logp
- 2.7788
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethyleneberberine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Demethyleneberberine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethyleneberberine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethyleneberberine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
demethyleneberberine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25459-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
25459-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL575979
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL575979
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEMETHYLENEBERBERINE CHLORIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEMETHYLENEBERBERINE CHLORIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80180132
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80180132
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrostepholidine chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrostepholidine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC627882
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC627882
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
25459-91-09,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diolCHEMBL575979DEMETHYLENEBERBERINE CHLORIDEDTXSID80180132Dehydrostepholidine chlorideDibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-NSC627882
Cross References
Trusted external identifiers retained for this final record.
Cas
25459-91-0
Herb
HBIN023247
Sym Map
SMIT23460
Tcm Id
5050
Pub Chem
101404949363209
Tcmbank
TCMBANKIN004709
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Metabolic ingredients
In Ch I
InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1
Mol Wt
324.3560000000001
Cas Id
25459-91-0
Smiles
COC1=C(C2=C[NH+]3CCC4=CC(=O)C(=CC4=C3C=C2C=C1)O)OC
Mol Log P
2.778800000000002
Version
v2
In Ch Ikey
HVTCKKMWZDDWOY-UHFFFAOYSA-O
Suppress
0
Num Hdonors
2
Drug Likeness
0.562
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
Herb Alias Names
25459-91-09,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diolDTXSID80180132Dehydrostepholidine chlorideDibenzo(a,g)quinolizinium, 5,6-dihydro-2,3-dihydroxy-9,10-dimethoxy-CHEMBL575979DEMETHYLENEBERBERINE CHLORIDENSC6278829,10-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2,3-diol
Molecular Weight
324.3 g/mol
Molecule Formula
C19H18NO4+
Molecular Formula
C19H18NO4+
Molecular Formula
C19H18NO4+
Num Rotatable Bonds
2