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
- 4652
- Core Entity Id
- 8361
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-1,2-cyclopentanedione
- Name En
- Pubchem Id
- 61209
- Smiles Canonical
- CC1CCC(=O)C1=O
- Molecular Formula
- C6H8O2
- Molecular Weight
- 112.1280
- Inchikey
- OACYKCIZDVVNJL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
- Isomeric Smiles
- CC1CCC(=O)C1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.5545
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl-1,2-Cyclopentanedione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl-1,2-Cyclopentanedione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl-1,2-cyclopentanedione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl-1,2-cyclopentanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-1,2-cyclopentanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-1,2-cyclopentanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-CYCLOPENTANEDIONE, 3-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-CYCLOPENTANEDIONE, 3-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylcyclopentane-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylcyclopentane-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
765-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
765-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3047716
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3047716
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 212-154-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 212-154-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001417
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001417
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylcyclopentenolone (diketo form)
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylcyclopentenolone (diketo form)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylcyclopentenolone (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylcyclopentenolone (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl-cyclopentenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl-cyclopentenolone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-CYCLOPENTANEDIONE, 3-METHYL-3-Methylcyclopentane-1,2-dione765-70-8DTXSID3047716EINECS 212-154-8MFCD00001417Methylcyclopentenolone (diketo form)Methylcyclopentenolone (natural)methyl-cyclopentenolone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008863
Npass
NPC248190
Tcmid
40613
Sym Map
SMIT21197
Pub Chem
61209
Tcmbank
TCMBANKIN021053
Etcm Ingredient
3-Methyl-1,2-cyclopentanedione
Itcmdb Generated
ITX-INGREDIENT-782EA01DCC51ITX-INGREDIENT-7CAD72E64EF5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
Mol Wt
112.128
Smiles
CC1CCC(=O)C1=O
Mol Log P
0.5545
Version
v2
In Ch Ikey
OACYKCIZDVVNJL-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.429
Num Hacceptors
2
Isomeric Smiles
CC1CCC(=O)C1=O
Canonical Smiles
CC1CCC(=O)C1=O
Herb Alias Names
3-Methylcyclopentane-1,2-dione765-70-81,2-CYCLOPENTANEDIONE, 3-METHYL-Methylcyclopentenolone (diketo form)MFCD00001417DTXSID3047716Methylcyclopentenolone (natural)EINECS 212-154-8methyl-cyclopentenolone
Molecular Weight
112.050
Molecular Weight
112.13 g/mol
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Molecular Formula
C6H8O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.429