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
- 6861
- Core Entity Id
- 10806
- Source Entity Count
- 1
- Preferred Name
- (5-butyl-3-oxo-2,3-dihydrofuran-2-yl)-aceticacid
- Name En
- Pubchem Id
- 5315571
- Smiles Canonical
- CCCCC1=CC(=O)C(O1)CC(=O)O
- Molecular Formula
- C10H14O4
- Molecular Weight
- 198.2180
- Inchikey
- SVNKCHWDJBIZMI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)
- Isomeric Smiles
- CCCCC1=CC(=O)C(O1)CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5031
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5-butyl-3-oxo-2,3-dihydrofuran-2-yl)-aceticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5-butyl-3-oxo-2,3-dihydrofuran-2-yl)-aceticacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5-butyl-3-oxo-2,3-dihydrofuran-2-yl)-aceticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011480
Tcmid
2802
Pub Chem
5315571
Tcmbank
TCMBANKIN010861
Etcm Ingredient
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Itcmdb Generated
ITX-INGREDIENT-932D13DD46E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14O4/c1-2-3-4-7-5-8(11)9(14-7)6-10(12)13/h5,9H,2-4,6H2,1H3,(H,12,13)
Mol Wt
198.218
Smiles
CCCCC1=CC(=O)C(O1)CC(=O)O
Mol Log P
1.5031
In Ch Ikey
SVNKCHWDJBIZMI-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.727
Num Hacceptors
3
Isomeric Smiles
CCCCC1=CC(=O)C(O1)CC(=O)O
Canonical Smiles
CCCCC1=CC(=O)C(O1)CC(=O)O
Herb Alias Names
(5-Butyl-3-oxo-2,3-dihydrofuran-2-yl)-acetic acid
Molecular Weight
200.100
Molecular Weight
198.22 g/mol
Molecular Formula
C10H16O4
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.139
Quantitative Estimate Of Drug Likeness（Qed）
0.728