Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66113
- Core Entity Id
- 128762
- Source Entity Count
- 1
- Preferred Name
- 1,3-O-dicaffeoylquinic acid
- Name En
- Pubchem Id
- 6474640
- Smiles Canonical
- C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
- Molecular Formula
- C25H24O12
- Molecular Weight
- 516.1300
- Inchikey
- YDDUMTOHNYZQPO-PSEXTPKNSA-N
- Inchi
- InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5000
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 211.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1,3-O-dicaffeoylquinic acid
Itcmdb Generated
ITX-INGREDIENT-5180703616F4
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
516.130
Molecular Formula
C25H24O12
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.156