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
- 5016
- Core Entity Id
- 8766
- Source Entity Count
- 1
- Preferred Name
- 3-o-caffeoylquinic acid ethyl ester
- Name En
- Pubchem Id
- 11326520
- Smiles Canonical
- CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
- Molecular Formula
- C18H22O9
- Molecular Weight
- 382.1300
- Inchikey
- LEUHYTKFUDEERH-JKFBRHHXSA-N
- Inchi
- InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.3000
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 154.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Caffeoylquinic Acid Ethyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Caffeoylquinic Acid Ethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-caffeoylquinic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-caffeoylquinic acidethyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-caffeoylquinic acid ethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-caffeoylquinic acid ethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-O-caffeoylquinic acidethyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009286
Tcmid
38425
Sym Map
SMIT21226
Tcmbank
TCMBANKIN034585
Etcm Ingredient
3-O-caffeoylquinic acidethyl ester
Itcmdb Generated
ITX-INGREDIENT-E572499F2172ITX-INGREDIENT-EA63D5890566
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v2
Suppress
0
Molecular Weight
382.130
Molecular Formula
C18H22O9
Fda Maximum Daily Dose (Fdamdd)
0.101
Quantitative Estimate Of Drug Likeness（Qed）
0.265