Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58637
- Core Entity Id
- 101648
- Source Entity Count
- 1
- Preferred Name
- Coumalic Acid
- Name En
- Pubchem Id
- 68141
- Smiles Canonical
- O=C(O)c1ccc(=O)oc1
- Molecular Formula
- C6H4O4
- Molecular Weight
- 140.0940
- Inchikey
- ORGPJDKNYMVLFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
- Isomeric Smiles
- C1=CC(=O)OC=C1C(=O)O
- Cas Id
- 500-05-0
- Ob Score
- 43.0983
- Mol Logp
- 0.3380
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumalic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
coumalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
coumalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Oxo-1,2H-pyran-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxopyran-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pentenedioic acid, 4-(hydroxymethylene)-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pyrone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-oxo-2H-pyran-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
28130_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Pyran-5-carboxylic acid, 2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
500-05-0
Role
alias
Source
TCMBank
Preferred
No
Name
6-ketopyran-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-oxo-3-pyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-oxopyran-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002612
Role
alias
Source
TCMBank
Preferred
No
Name
C85409_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Coumalic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Cumalic acid
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-899-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 22978
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004170
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Pyrone-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Cumalic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.alpha.-Pyrone-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Oxo-1,2H-pyran-5-carboxylic acid2-Oxopyran-5-carboxylic acid2-Pentenedioic acid, 4-(hydroxymethylene)-, delta-lactone2-Pyrone-5-carboxylic acid2-oxo-2H-pyran-5-carboxylic acid28130_FLUKA2H-Pyran-5-carboxylic acid, 2-oxo-500-05-06-ketopyran-3-carboxylic acid6-oxo-3-pyrancarboxylic acid6-oxopyran-3-carboxylic acidAIDS002612C85409_ALDRICHCumalic acidEINECS 207-899-0InChI=1/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9NSC 22978SBB004170alpha-Pyrone-5-carboxylic acid.alpha.-Pyrone-5-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
500-05-0
Herb
HBIN021602HBIN021899
Npass
NPC51846
Tcmid
33510
Tcmsp
MOL002783
Sym Map
SMIT23118SMIT04968
Pub Chem
68141
Tcmbank
TCMBANKIN058271
Etcm Ingredient
coumalic acid
Itcmdb Generated
ITX-INGREDIENT-7FC3B597CC10ITX-INGREDIENT-C80C74D2D5E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
Mol Wt
140.094
Cas Id
500-05-0
Smiles
C1=CC(=O)OC=C1C(=O)O
Mol Log P
0.338
Version
v2
In Ch Ikey
ORGPJDKNYMVLFL-UHFFFAOYSA-N
Ob Score
43.098286
Suppress
0
Num Hdonors
1
Drug Likeness
0.61
Num Hacceptors
3
Isomeric Smiles
C1=CC(=O)OC=C1C(=O)O
Molecule Weight
140.1
Canonical Smiles
C1=CC(=O)OC=C1C(=O)O
Herb Alias Names
Coumalic acid500-05-02-Oxo-2H-pyran-5-carboxylic acid6-oxopyran-3-carboxylic acid2H-Pyran-5-carboxylic acid, 2-oxo-2-Oxopyran-5-carboxylic acid2-Pyrone-5-carboxylic acid.alpha.-Pyrone-5-carboxylic acidalpha-Pyrone-5-carboxylic acid
Molecular Weight
140.010
Molecular Weight
140.09 g/mol
Molecular Formula
C6H4O4
Molecular Formula
C6H4O4
Molecular Formula
C6H4O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.610