Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68311
- Core Entity Id
- 130960
- Source Entity Count
- 1
- Preferred Name
- 3'-propionyl-4'-isovalerylkhellactone
- Name En
- Pubchem Id
- 177824920
- Smiles Canonical
- CCC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C
- Molecular Formula
- C22H26O7
- Molecular Weight
- 402.1700
- Inchikey
- SAGYSHUMWMWPQS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H26O7/c1-6-15(23)28-21-20(27-17(25)11-12(2)3)18-14(29-22(21,4)5)9-7-13-8-10-16(24)26-19(13)18/h7-10,12,20-21H,6,11H2,1-5H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.7000
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 88.1000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-propionyl-4'-isovalerylkhellactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3'-propionyl-4'-isovalerylkhellactone
Itcmdb Generated
ITX-INGREDIENT-DAD8D5F4E044
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
402.170
Molecular Formula
C22H26O7
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.553