Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42129
- Core Entity Id
- 85140
- Source Entity Count
- 1
- Preferred Name
- (3S,4R)-3-Carboxy-2-methylene-heptan-4-olide
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C9H12O4
- Molecular Weight
- 184.0700
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- Num H Donors
- Num H Acceptors
- Num Rotatable Bonds
- Drug Likeness
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,4R)-3-Carboxy-2-methylene-heptan-4-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,4R)-3-Carboxy-2-methylene-heptan-4-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006880
Etcm Ingredient
(3S,4R)-3-Carboxy-2-methylene-heptan-4-olide
Itcmdb Generated
ITX-INGREDIENT-3231E9BF2DAAITX-INGREDIENT-F6372A05E144
Attributes
Merged source attributes and domain-specific metadata.
Tcm Name
可可
Tcm Name2
Lasiodiplodia theobroma
Mol2 Path
/TCM_database/2007_3d_all/03179.mol2
Reference
3867
Molecular Weight
184.070
Molecular Formula
C9H12O4
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.753