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
- 13389
- Core Entity Id
- 18051
- Source Entity Count
- 1
- Preferred Name
- Caffeoyl malicacid
- Name En
- Pubchem Id
- 6124299
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O
- Molecular Formula
- C13H12O8
- Molecular Weight
- 296.2310
- Inchikey
- PMKQSEYPLQIEAY-DUXPYHPUSA-N
- Inchi
- InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5821
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeoyl malic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caffeoyl malicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeoyl malicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
caffeoyl malicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
149197-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
149197-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-Caffeoylmalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-Caffeoylmalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8EY7S5QS7D
Role
alias
Source
itcmdb_public
Preferred
No
Name
8EY7S5QS7D
Role
alias
Source
HERB_v2
Preferred
No
Name
92344-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
92344-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedioic acid, ((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, ((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeoylmalic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Caffeoylmalic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumaroyl malic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl malic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Caffeoyl malic acid149197-97-72-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid2-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid2-O-Caffeoylmalic acid2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid8EY7S5QS7D92344-57-5Butanedioic acid, ((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-Caffeoylmalic AcidCoumaroyl malic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019311
Npass
NPC132921
Tcmid
2912
Pub Chem
6124299
Tcmbank
TCMBANKIN005785
Etcm Ingredient
Caffeoyl malic acid
Itcmdb Generated
ITX-INGREDIENT-5E51219BBA57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+
Mol Wt
296.2309999999999
Smiles
C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O
Mol Log P
0.5820999999999992
In Ch Ikey
PMKQSEYPLQIEAY-DUXPYHPUSA-N
Num Hdonors
4
Drug Likeness
0.339
Num Hacceptors
6
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O
Herb Alias Names
Caffeoylmalic AcidCoumaroyl malic acid2-O-Caffeoylmalic acid2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid8EY7S5QS7D149197-97-792344-57-52-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acidButanedioic acid, ((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)butanedioic acid
Molecular Weight
296.050
Molecular Weight
296.23 g/mol
Molecular Formula
C13H12O8
Molecular Formula
C13H12O8
Molecular Formula
C13H12O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.339