Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65981
- Core Entity Id
- 128630
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,4-tetragalloylglucose
- Name En
- Pubchem Id
- 5321843
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CO
- Molecular Formula
- C34H28O22
- Molecular Weight
- 788.1100
- Inchikey
- XFLTYUCKJRFDOU-XPMKZLBQSA-N
- Inchi
- InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5000
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 377.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,4-tetragalloylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,2,3,4-tetragalloylglucose
Itcmdb Generated
ITX-INGREDIENT-DB33E3BBAB1D
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
788.110
Molecular Formula
C34H28O22
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.063