Relationship Network
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5580
- Core Entity Id
- 9393
- Source Entity Count
- 1
- Preferred Name
- 4,4-dimethylcyclopent-2-en-1-one
- Name En
- Pubchem Id
- 140955
- Smiles Canonical
- CC1(CC(=O)C=C1)C
- Molecular Formula
- C7H10O
- Molecular Weight
- 110.1560
- Inchikey
- YVFVCSCZJJGBAK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H10O/c1-7(2)4-3-6(8)5-7/h3-4H,5H2,1-2H3
- Isomeric Smiles
- CC1(CC(=O)C=C1)C
- Cas Id
- 22748-16-9
- Ob Score
- 82.0140
- Mol Logp
- 1.5416
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4-Dimethylcyclopent-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,4-Dimethylcyclopent-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4-dimethylcyclopent-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4-dimethylcyclopent-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4-dimethylcyclopent-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,4-dimethylcyclopent-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Cyclopenten-1-one, 4,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclopenten-1-one, 4,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
22748-16-9
Role
alias
Source
TCMBank
Preferred
No
Name
22748-16-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
22748-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
336521_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4,4-Dimethyl-2-cyclopenten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-Dimethyl-2-cyclopenten-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,4-Dimethyl-2-cyclopenten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-dimethyl-1-cyclopent-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
4,4-dimethyl-2-cyclopentenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-dimethyl-2-cyclopentenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-dimethylcyclopent-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-dimethylcyclopent-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6099778
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID6099778
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60177287
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60177287
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075081
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00075081
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1536047
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1536047
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Cyclopenten-1-one, 4,4-dimethyl-22748-16-9336521_ALDRICH4,4-Dimethyl-2-cyclopenten-1-one4,4-dimethyl-1-cyclopent-2-enone4,4-dimethyl-2-cyclopentenone4,4-dimethylcyclopent-2-enoneDTXCID6099778DTXSID60177287MFCD00075081SCHEMBL1536047
Cross References
Trusted external identifiers retained for this final record.
Cas
22748-16-9
Herb
HBIN009951
Npass
NPC89717
Tcmsp
MOL001375
Sym Map
SMIT03811
Pub Chem
140955
Tcmbank
TCMBANKIN035427
Etcm Ingredient
4,4-dimethylcyclopent-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-81EDF8BABDE1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H10O/c1-7(2)4-3-6(8)5-7/h3-4H,5H2,1-2H3
Mol Wt
110.156
Cas Id
22748-16-9
Smiles
CC1(CC(=O)C=C1)C
Mol Log P
1.5416
Version
v1,v2
In Ch Ikey
YVFVCSCZJJGBAK-UHFFFAOYSA-N
Ob Score
82.01482.0143788482.014379
Suppress
0
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
1
Isomeric Smiles
CC1(CC(=O)C=C1)C
Molecule Weight
110.17
Canonical Smiles
CC1(CC(=O)C=C1)C
Herb Alias Names
4,4-Dimethyl-2-cyclopenten-1-one22748-16-94,4-dimethylcyclopent-2-enone4,4-dimethyl-2-cyclopentenoneDTXSID60177287MFCD000750812-Cyclopenten-1-one, 4,4-dimethyl-SCHEMBL1536047DTXCID6099778
Molecular Weight
110.070
Molecular Weight
110.15
Molecular Formula
C7H10O
Molecular Formula
C7H10O
Molecular Formula
C7H10O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.528
Quantitative Estimate Of Drug Likeness（Qed）
0.462