Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 533
- Core Entity Id
- 3786
- Source Entity Count
- 1
- Preferred Name
- 2,3-di-o-galloyl-d-glucose
- Name En
- Pubchem Id
- 21146989
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
- Molecular Formula
- C20H20O14
- Molecular Weight
- 484.3660
- Inchikey
- VMUAPFBVKYTMFJ-LTCOOKNTSA-N
- Inchi
- InChI=1S/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4158
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Di-O-Galloyl-D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Di-O-galloyl-D-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-di-o-galloyl-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-di-o-galloyl-d-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-di-o-galloyl-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-di-O-galloyl--d-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-di-O-galloyl--d-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5664340
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5664340
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-di-O-galloyl--d-glucoseSCHEMBL5664340
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004073
Tcmid
5519
Sym Map
SMIT15056
Pub Chem
21146989
Tcmbank
TCMBANKIN002192
Etcm Ingredient
2,3-Di-O-galloyl-D-glucose
Itcmdb Generated
ITX-INGREDIENT-97159BF16A15
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1
Mol Wt
484.3660000000002
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
Mol Log P
-1.4158
Version
v1,v2
In Ch Ikey
VMUAPFBVKYTMFJ-LTCOOKNTSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.113
Num Hacceptors
14
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
Herb Alias Names
2,3-di-O-galloyl--d-glucoseSCHEMBL5664340
Molecular Weight
484.090
Molecular Weight
484.4 g/mol
Molecule Formula
C20H20O14
Molecular Formula
C20H20O14
Molecular Formula
C20H20O14
Molecular Formula
C20H20O14
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.178