Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17092
- Core Entity Id
- 22169
- Source Entity Count
- 1
- Preferred Name
- Hykop
- Name En
- Pubchem Id
- 15847196
- Smiles Canonical
- C1C(C=CC(=C1O)O)C=CC(=O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- DZAUWHJDUNRCTF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
- Isomeric Smiles
- C1=CC(=C(C=C1CCC(=O)O)O)O
- Cas Id
- Ob Score
- 32.7869
- Mol Logp
- 1.1150
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(3,4-Dihydroxyphenyl)Propionic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocaffeic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-Dihydroxyphenyl)Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrocaffeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocaffeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocaffeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hykop
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hykop
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hykop
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrocaffeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1078-61-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1078-61-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzenepropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzenepropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxybenzenepropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzenepropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyhydrocinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyhydrocinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenylpropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, 3,4-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, 3,4-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocaffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocaffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocaffeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocaffeic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(3,4-Dihydroxyphenyl)Propionic AcidDihydrocaffeic Acid1078-61-13,4-Dihydroxybenzenepropanoic acid3,4-Dihydroxybenzenepropionic acid3,4-Dihydroxyhydrocinnamic acid3,4-Dihydroxyphenylpropionic acid3-(3,4-Dihydroxyphenyl)propanoic acidBenzenepropanoic acid, 3,4-dihydroxy-Hydrocaffeic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
71693-95-3
Herb
HBIN023825HBIN029781
Npass
NPC222084
Tcmid
33002407556090
Tcmsp
MOL003088
Sym Map
SMIT05222SMIT21084SMIT23576
Pub Chem
15847196348154
Tcmbank
TCMBANKIN020534
Etcm Ingredient
3-(3,4-dihydroxyphenyl)propionic acid
Itcmdb Generated
ITX-INGREDIENT-C0B02560218CITX-INGREDIENT-EBEDD12ABE17ITX-INGREDIENT-F009613C68DD
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Mol Wt
182.175
Smiles
C1C(C=CC(=C1O)O)C=CC(=O)O
Mol Log P
1.114999999999999
Version
v1,v2v2
In Ch Ikey
DZAUWHJDUNRCTF-UHFFFAOYSA-N
Ob Score
32.7868731232.787
Suppress
0
Num Hdonors
3
Drug Likeness
0.612
Num Hacceptors
3
Isomeric Smiles
C1=CC(=C(C=C1CCC(=O)O)O)O
Molecule Weight
182.19
Canonical Smiles
C1=CC(=C(C=C1CCC(=O)O)O)O
Herb Alias Names
1078-61-13-(3,4-Dihydroxyphenyl)propionic acid3-(3,4-Dihydroxyphenyl)propanoic acid3,4-Dihydroxyhydrocinnamic acidHydrocaffeic acid3,4-Dihydroxyphenylpropionic acidBenzenepropanoic acid, 3,4-dihydroxy-3,4-Dihydroxybenzenepropanoic acid3,4-Dihydroxybenzenepropionic acid
Molecular Weight
182.060
Molecular Weight
182.17 g/mol
Molecule Formula
C9H10O4|C9H10O5
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.612