Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3016
- Core Entity Id
- 6540
- Source Entity Count
- 1
- Preferred Name
- 3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
- Name En
- Pubchem Id
- 23727652
- Smiles Canonical
- COC(=O)C(=C)OC1=C(C=CC(=C1)C(=O)O)O
- Molecular Formula
- C11H10O6
- Molecular Weight
- 238.1950
- Inchikey
- NHKOSAMAYMOMMO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O6/c1-6(11(15)16-2)17-9-5-7(10(13)14)3-4-8(9)12/h3-5,12H,1H2,2H3,(H,13,14)
- Isomeric Smiles
- COC(=O)C(=C)OC1=C(C=CC(=C1)C(=O)O)O
- Cas Id
- Ob Score
- 49.0309
- Mol Logp
- 1.1559
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(1-Carbomethoxyethenoxy)-4-Hydroxy-Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(1-Carbomethoxyethenoxy)-4-Hydroxy-Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-(1-methoxycarbonylethenoxy)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-(3-methoxy-3-oxo-prop-1-en-2-yl)oxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxy-3-(1-methoxycarbonylethenoxy)benzoic acid4-hydroxy-3-(3-methoxy-3-oxo-prop-1-en-2-yl)oxy-benzoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006978
Tcmsp
MOL010432
Sym Map
SMIT11483
Pub Chem
23727652
Tcmbank
TCMBANKIN009069
Etcm Ingredient
3-(1-carbomethoxyethenoxy)-4-hydroxy-benzoic acid
Itcmdb Generated
ITX-INGREDIENT-C5F832204210
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H10O6/c1-6(11(15)16-2)17-9-5-7(10(13)14)3-4-8(9)12/h3-5,12H,1H2,2H3,(H,13,14)
Mol Wt
238.195
Mol Log P
1.1559
Version
v1,v2
In Ch Ikey
NHKOSAMAYMOMMO-UHFFFAOYSA-N
Ob Score
49.03091549.0309152349.031
Suppress
0
Num Hdonors
2
Drug Likeness
0.464
Num Hacceptors
5
Isomeric Smiles
COC(=O)C(=C)OC1=C(C=CC(=C1)C(=O)O)O
Molecule Weight
238.21
Canonical Smiles
COC(=O)C(=C)OC1=C(C=CC(=C1)C(=O)O)O
Molecular Weight
238.050
Molecular Weight
238.21
Molecular Formula
C11H10O6
Molecular Formula
C11H10O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.464