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
- 1459
- Core Entity Id
- 4812
- Source Entity Count
- 1
- Preferred Name
- 2-acetyl-5-methyl
- Name En
- Pubchem Id
- 14514
- Smiles Canonical
- CC1=CC=C(O1)C(=O)C
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- KEFJLCGVTHRGAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CC=C(O1)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7906
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2- acetyl-5- methyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetyl-5-methyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-acetyl-5-methyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(5-Methyl-2-furanyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-Methyl-2-furanyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-Methyl-2-furyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-Methyl-2-furyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-Methyl-2-furyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-Methyl-2-furyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-methylfuran-2-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-methylfuran-2-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1193-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1193-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ACETYL-5-METHYLFURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ACETYL-5-METHYLFURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-5-acetylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-acetylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-acetylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-acetylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furylmethylketone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-furylmethylketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(5-methyl-2-furanyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(5-methyl-2-furanyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2- acetyl-5- methyl1-(5-Methyl-2-furanyl)ethanone1-(5-Methyl-2-furyl)ethan-1-one1-(5-Methyl-2-furyl)ethanone1-(5-methylfuran-2-yl)ethanone1193-79-92-ACETYL-5-METHYLFURAN2-Methyl-5-acetylfuran5-Methyl-2-acetylfuran5-Methyl-2-furylmethylketoneEthanone, 1-(5-methyl-2-furanyl)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005126
Npass
NPC298087
Tcmid
34699
Pub Chem
14514
Tcmbank
TCMBANKIN016751
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Mol Wt
124.139
Smiles
CC1=CC=C(O1)C(=O)C
Mol Log P
1.79062
In Ch Ikey
KEFJLCGVTHRGAH-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.534
Num Hacceptors
2
Isomeric Smiles
CC1=CC=C(O1)C(=O)C
Canonical Smiles
CC1=CC=C(O1)C(=O)C
Herb Alias Names
2-ACETYL-5-METHYLFURAN1193-79-91-(5-methylfuran-2-yl)ethanone5-Methyl-2-acetylfuran1-(5-Methyl-2-furyl)ethanoneEthanone, 1-(5-methyl-2-furanyl)-5-Methyl-2-furylmethylketone1-(5-Methyl-2-furyl)ethan-1-one2-Methyl-5-acetylfuran1-(5-Methyl-2-furanyl)ethanone
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Num Rotatable Bonds
1