Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71048
- Core Entity Id
- 133697
- Source Entity Count
- 1
- Preferred Name
- compound 10
- Name En
- Pubchem Id
- 13329883
- Smiles Canonical
- CC(C)(C)OC(=O)N1CC(C(C1)O)O
- Molecular Formula
- C12H9NO5S
- Molecular Weight
- 279.0200
- Inchikey
- MAXQBMZDVBHSLW-KNVOCYPGSA-N
- Inchi
- InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.4000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 70.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
compound 10
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
compound 10
Itcmdb Generated
ITX-INGREDIENT-B18C11F451C9
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
279.020
Molecular Formula
C12H9NO5S
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.811