Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5691
- Core Entity Id
- 9515
- Source Entity Count
- 1
- Preferred Name
- 4,6-dimethyl-2-pyrone
- Name En
- Pubchem Id
- 12662
- Smiles Canonical
- CC1=CC(=O)OC(=C1)C
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- IXYLIUKQQQXXON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CC(=O)OC(=C1)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2566
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,6-Dimethyl-2-pyrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,6-dimethyl-2-pyrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,6-dimethyl-2-pyrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-Dimethyl-alpha-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethyl-alpha-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-PYRAN-2-ONE, 4,6-DIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-PYRAN-2-ONE, 4,6-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-Dimethyl-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-Dimethyl-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-Dimethyl-alpha-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-Dimethyl-alpha-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-Dimethylcoumalin
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-Dimethylcoumalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-dimethylpyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6-dimethylpyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
675-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
675-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mesitene lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Mesitene lactone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dimethyl-alpha-pyrone2H-PYRAN-2-ONE, 4,6-DIMETHYL-4,6-Dimethyl-2H-pyran-2-one4,6-Dimethyl-alpha-pyrone4,6-Dimethylcoumalin4,6-dimethylpyran-2-one675-09-2Mesitene lactone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010075
Npass
NPC234084
Tcmid
40515
Pub Chem
12662
Tcmbank
TCMBANKIN028841
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
Mol Wt
124.139
Smiles
CC1=CC(=O)OC(=C1)C
Mol Log P
1.25664
In Ch Ikey
IXYLIUKQQQXXON-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.521
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)OC(=C1)C
Canonical Smiles
CC1=CC(=O)OC(=C1)C
Herb Alias Names
4,6-Dimethyl-2H-pyran-2-one675-09-2Mesitene lactone4,6-dimethylpyran-2-one2H-PYRAN-2-ONE, 4,6-DIMETHYL-4,6-Dimethylcoumalin4,6-Dimethyl-alpha-pyrone4,6-Dimethyl-pyran-2-one2,4-Dimethyl-alpha-pyrone
Molecular Weight
124.14 g/mol
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Num Rotatable Bonds
0