Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15678
- Core Entity Id
- 20593
- Source Entity Count
- 1
- Preferred Name
- Cyanidin-3-o-beta-d-galactoside
- Name En
- Pubchem Id
- 176458
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- KKJMOABHCCNIEF-WVXKDWSHSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/t16-,17+,18+,19-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2929
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyanidin-3-O--beta-D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyanidin-3-o-beta-d-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyanidin-3-o-beta-d-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71515
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27139673
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27139673
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyanidin 3-O-beta-D-galactose
Role
alias
Source
HERB_v2
Preferred
No
Name
cyanidin 3-O-beta-D-galactose
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyanidin 3-O-beta-D-galactoside betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyanidin 3-O-beta-D-galactoside betaine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cyanidin-3-O--beta-D-galactoside2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-oneCHEBI:71515Q27139673cyanidin 3-O-beta-D-galactosecyanidin 3-O-beta-D-galactoside betaine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022057
Tcmid
4438
Pub Chem
176458
Etcm Ingredient
Cyanidin-3-O--beta-D-galactoside
Itcmdb Generated
ITX-INGREDIENT-1D22B5BE3A10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/t16-,17+,18+,19-,21-/m1/s1
Mol Wt
448.3800000000001
Mol Log P
-0.2928999999999995
In Ch Ikey
KKJMOABHCCNIEF-WVXKDWSHSA-N
Num Hdonors
7
Drug Likeness
0.26
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
cyanidin 3-O-beta-D-galactoside betaine2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olatecyanidin 3-O-beta-D-galactoseCHEBI:71515Q271396732-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
Molecular Weight
449.110
Molecular Formula
C21H21O11+
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.203