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
- 37998
- Core Entity Id
- 60983
- Source Entity Count
- 1
- Preferred Name
- 1,2-cyclopentanedione
- Name En
- Pubchem Id
- 566657
- Smiles Canonical
- C1CC(=O)C(=O)C1
- Molecular Formula
- C5H6O2
- Molecular Weight
- 98.1010
- Inchikey
- CIISBNCSMVCNIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2
- Isomeric Smiles
- C1CC(=O)C(=O)C1
- Cas Id
- Ob Score
- Mol Logp
- 0.3085
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-cyclopentanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-cyclopentanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-cyclopentanedione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-cyclopentanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-cyclopentadione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-cyclopentadione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3008-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3008-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC2232
Role
alias
Source
HERB_v2
Preferred
No
Name
AC2232
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS017344721
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS017344721
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60952490
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60952490
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00045446
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00045446
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclopentane-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclopentane-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclopentane-1,2-quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclopentane-1,2-quinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclopentanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclopentanedione
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-cyclopentadione3008-40-0AC2232AKOS017344721DTXSID60952490MFCD00045446cyclopentane-1,2-dionecyclopentane-1,2-quinonecyclopentanedione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000773
Npass
NPC295654
Tcmid
40832
Pub Chem
566657
Tcmbank
TCMBANKIN030480
Etcm Ingredient
1,2-cyclopentanedione
Itcmdb Generated
ITX-INGREDIENT-E93411A7018B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2
Mol Wt
98.101
Smiles
C1CC(=O)C(=O)C1
Mol Log P
0.3085
In Ch Ikey
CIISBNCSMVCNIP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.408
Num Hacceptors
2
Isomeric Smiles
C1CC(=O)C(=O)C1
Canonical Smiles
C1CC(=O)C(=O)C1
Herb Alias Names
cyclopentane-1,2-dione3008-40-0MFCD000454461,2-cyclopentadionecyclopentanedionecyclopentane-1,2-quinoneDTXSID60952490AC2232AKOS017344721
Molecular Weight
98.040
Molecular Weight
98.1 g/mol
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Molecular Formula
C5H6O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.408