Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65145
- Core Entity Id
- 127794
- Source Entity Count
- 1
- Preferred Name
- (+)-Catechin 3-gallate
- Name En
- Pubchem Id
- 5276454
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Molecular Formula
- C22H18O10
- Molecular Weight
- 442.0900
- Inchikey
- LSHVYAFMTMFKBA-PZJWPPBQSA-N
- Inchi
- InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5000
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 177.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Catechin 3-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
(+)-Catechin 3-gallate
Itcmdb Generated
ITX-INGREDIENT-AB1EB66DE0B5
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
442.090
Molecular Formula
C22H18O10
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.235