Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3081
- Core Entity Id
- 6613
- Source Entity Count
- 1
- Preferred Name
- 3-(2-pentenyl)-1,2,4-cyclopentanetrione
- Name En
- Pubchem Id
- 5374713
- Smiles Canonical
- CCC=CCC1C(=O)CC(=O)C1=O
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- CCBOLCQGIIFGHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-2-3-4-5-7-8(11)6-9(12)10(7)13/h3-4,7H,2,5-6H2,1H3
- Isomeric Smiles
- CCC=CCC1C(=O)CC(=O)C1=O
- Cas Id
- 54644-27-8
- Ob Score
- 94.0459
- Mol Logp
- 1.0699
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(2-Pentenyl)-1,2,4-Cyclopentanetrione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(2-Pentenyl)-1,2,4-Cyclopentanetrione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(2-pentenyl)-1,2,4-cyclopentanetrione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(2-pentenyl)-1,2,4-cyclopentanetrione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2-pentenyl)-1,2,4-cyclopentanetrione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(2-pentenyl)-1,2,4-cyclopentanetrione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2- Pentenyl)- 1,2,4- cyclopentanetrione
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Pent-2-en-1-yl)cyclopentane-1,2,4-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Pent-2-en-1-yl)cyclopentane-1,2,4-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
54644-27-8
Role
alias
Source
HERB_v2
Preferred
No
Name
54644-27-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-365413
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-365413
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30345118
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30345118
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(2- Pentenyl)- 1,2,4- cyclopentanetrione3-(Pent-2-en-1-yl)cyclopentane-1,2,4-trione54644-27-8DB-365413DTXSID30345118
Cross References
Trusted external identifiers retained for this final record.
Cas
54644-27-8
Herb
HBIN007053
Tcmid
42889
Tcmsp
MOL011558
Sym Map
SMIT12438
Pub Chem
5374713601969
Tcmbank
TCMBANKIN024666
Etcm Ingredient
3-(2-pentenyl)-1,2,4-cyclopentanetrione
Itcmdb Generated
ITX-INGREDIENT-0ACAC4A28FE2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O3/c1-2-3-4-5-7-8(11)6-9(12)10(7)13/h3-4,7H,2,5-6H2,1H3
Mol Wt
180.203
Cas Id
54644-27-8
Smiles
CCC=CCC1C(=O)CC(=O)C1=O
Mol Log P
1.0699
Version
v1,v2
In Ch Ikey
CCBOLCQGIIFGHM-UHFFFAOYSA-N
Ob Score
94.0459288294.04592994.046
Suppress
0
Num Hdonors
0
Drug Likeness
0.371
Num Hacceptors
3
Isomeric Smiles
CCC=CCC1C(=O)CC(=O)C1=O
Molecule Weight
180.22
Canonical Smiles
CCC=CCC1C(=O)CC(=O)C1=O
Herb Alias Names
54644-27-83-(Pent-2-en-1-yl)cyclopentane-1,2,4-trioneDTXSID30345118DB-365413
Molecular Weight
180.080
Molecular Weight
180.2
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.371