Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17737
- Core Entity Id
- 22887
- Source Entity Count
- 1
- Preferred Name
- (e)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
- Name En
- Pubchem Id
- 10998653
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C=CC(=O)O
- Molecular Formula
- C11H12O5
- Molecular Weight
- 224.2120
- Inchikey
- NDGIDRFOPAADDX-ONEGZZNKSA-N
- Inchi
- InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/b4-3+
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)/C=C/C(=O)O
- Cas Id
- Ob Score
- 64.7068
- Mol Logp
- 1.5072
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-3-(3-Hydroxy-4,5-Dimethoxy-Phenyl)Acrylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-(3-Hydroxy-4,5-Dimethoxy-Phenyl)Acrylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxy-5-hydroxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxy-5-hydroxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
38421-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
38421-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid3,4-Dimethoxy-5-hydroxycinnamic acid38421-98-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024667
Tcmsp
MOL007035
Sym Map
SMIT08548
Pub Chem
10998653
Tcmbank
TCMBANKIN008585
Etcm Ingredient
(E)-3-(3-hydroxy-4,5-dimethoxy-phenyl)acrylic acid
Itcmdb Generated
ITX-INGREDIENT-6A0067DF34E4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6,12H,1-2H3,(H,13,14)/b4-3+
Mol Wt
224.212
Mol Log P
1.5072
Version
v1,v2
In Ch Ikey
NDGIDRFOPAADDX-ONEGZZNKSA-N
Ob Score
64.706811564.70681264.707
Suppress
0
Num Hdonors
2
Drug Likeness
0.758
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)/C=C/C(=O)O
Molecule Weight
224.23
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C=CC(=O)O
Herb Alias Names
3,4-Dimethoxy-5-hydroxycinnamic acid38421-98-6(2E)-3-(3-hydroxy-4,5-dimethoxyphenyl)prop-2-enoic acid
Molecular Weight
224.070
Molecular Weight
224.23
Molecular Formula
C11H12O5
Molecular Formula
C11H12O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.758