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
- 29300
- Core Entity Id
- 35753
- Source Entity Count
- 1
- Preferred Name
- Pelargonidin-3-galactoside
- Name En
- Pubchem Id
- 76326438
- Smiles Canonical
- C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]
- Molecular Formula
- C21H21ClO10
- Molecular Weight
- 468.8420
- Inchikey
- CAHGSEFWVUVGGL-IKMIHYQTSA-N
- Inchi
- InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21?;/m1./s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -2.3196
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelargonidin-3-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pelargonidin-3-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelargonidin-3-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pelargonidin-3-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2259985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2259985
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL2259985
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039077
Tcmid
16773
Pub Chem
76326438
Tcmbank
TCMBANKIN031193
Etcm Ingredient
Pelargonidin-3-galactoside
Itcmdb Generated
ITX-INGREDIENT-9C06BBE57841
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17+,18+,19-,21?;/m1./s1
Mol Wt
468.8420000000001
Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]
Mol Log P
-2.319599999999999
In Ch Ikey
CAHGSEFWVUVGGL-IKMIHYQTSA-N
Num Hdonors
7
Drug Likeness
0.206
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]
Canonical Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]
Herb Alias Names
CHEMBL2259985
Molecular Weight
468.080
Molecular Weight
468.8 g/mol
Molecular Formula
C21H21ClO10
Molecular Formula
C21H21ClO10
Molecular Formula
C21H21ClO10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.290