Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 5Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25553
- Core Entity Id
- 31598
- Source Entity Count
- 1
- Preferred Name
- Malvidin
- Name En
- Pubchem Id
- 159287
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
- Molecular Formula
- C17H15O7+
- Molecular Weight
- 331.3000
- Inchikey
- KZMACGJDUUWFCH-UHFFFAOYSA-O
- Inchi
- InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
- Cas Id
- 643-84-5
- Ob Score
- 2.4808
- Mol Logp
- 3.2205
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malvidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malvidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malvidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
malvidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
malvidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.malvidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.malvidin
Role
alias
Source
HERB_v2
Preferred
No
Name
10463-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
10463-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1691742
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1691742
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anion
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6674
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6674
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malvidin-3,5-diglucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL21739
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21739
Role
alias
Source
HERB_v2
Preferred
No
Name
malvidin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.malvidin10463-84-02-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavyliumBRN 1691742Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anionCHEBI:6674Malvidin-3,5-diglucoside_qtSCHEMBL21739
Cross References
Trusted external identifiers retained for this final record.
Cas
643-84-5
Herb
HBIN034359
Npass
NPC127624
Tcmid
13449
Tcmsp
MOL000499
Sym Map
SMIT03087
Tcm Id
11351113521135311354140311403214033190721907319074190752465824659
Pub Chem
159287
Tcmbank
TCMBANKIN015370
Etcm Ingredient
malvidin
Itcmdb Generated
ITX-INGREDIENT-88B998280F45
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
Mol Wt
331.3
Cas Id
643-84-5
Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Mol Log P
3.220500000000002
Version
v1,v2
In Ch Ikey
KZMACGJDUUWFCH-UHFFFAOYSA-O
Ob Score
2.4808072.4808071222.481
Suppress
0
Num Hdonors
4
Drug Likeness
0.545
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Molecule Weight
331.32
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
Herb Alias Names
10463-84-0CHEBI:66743',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triolBRN 1691742.malvidinBenzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anionSCHEMBL217393,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium
Molecular Weight
331.080
Molecular Weight
331.3 g/mol
Molecular Formula
C17H15O7+
Molecular Formula
C17H15O7+
Molecular Formula
C17H15O7+
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.545