Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68530
- Core Entity Id
- 131179
- Source Entity Count
- 1
- Preferred Name
- 4-Dicaffeoylquinic Acid
- Name En
- Pubchem Id
- 9798666
- Smiles Canonical
- C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O
- Molecular Formula
- C16H18O9
- Molecular Weight
- 354.1000
- Inchikey
- GYFFKZTYYAFCTR-AVXJPILUSA-N
- Inchi
- InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.4000
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 165.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Dicaffeoylquinic Acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4-Dicaffeoylquinic Acid
Itcmdb Generated
ITX-INGREDIENT-B7FA09DA4954
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
354.100
Molecular Formula
C16H18O9
Fda Maximum Daily Dose (Fdamdd)
0.460
Quantitative Estimate Of Drug Likeness（Qed）
0.234