IngredientID 45931
1-oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoicacid]-cyclohexane
C14H22O4
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45931
- Core Entity Id
- 88942
- Source Entity Count
- 1
- Preferred Name
- 1-oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoicacid]-cyclohexane
- Name En
- Pubchem Id
- 73802314
- Smiles Canonical
- CC(=O)CCC1C(=O)C(C(C)C(=O)O)CCC1C
- Molecular Formula
- C14H22O4
- Molecular Weight
- 254.1500
- Inchikey
- SRIAUFRKRAJBGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H22O4/c1-8-4-6-12(10(3)14(17)18)13(16)11(8)7-5-9(2)15/h8,10-12H,4-7H2,1-3H3,(H,17,18)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 71.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoic acid]-cyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoicacid]-cyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoic acid]-cyclohexane黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019995TCMBANKIN027961
Etcm Ingredient
1-Oxo-2β-[3-butanone]-3α-methyl-6β-[2-propanoic acid]-cyclohexane
Itcmdb Generated
ITX-INGREDIENT-01CCB4B54AF2ITX-INGREDIENT-0B4CCA902D99
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1CCC(C(=O)C1CCC(=O)C)C(C)C(=O)O
Tcm Name
黄花蒿
Tcm Name2
HUANG HUA HAO
Mol2 Path
/TCM_database/2007_3d_all/16297.mol2
Reference
3435
Tcm Name En
Sweet Wormwood
Molecular Weight
254.150
Molecular Formula
C14H22O4
Molecular Formula
C14H22O4
Fda Maximum Daily Dose (Fdamdd)
0.086
Quantitative Estimate Of Drug Likeness（Qed）
0.817