Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 72812
- Core Entity Id
- 135461
- Source Entity Count
- 1
- Preferred Name
- Isoprenaline sulphate
- Name En
- Pubchem Id
- 8239
- Smiles Canonical
- CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O
- Molecular Formula
- C22H36N2O10S
- Molecular Weight
- 520.2100
- Inchikey
- ZOLBALGTFCCTJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6056
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 228.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoprenaline sulphate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Isoprenaline sulphate
Itcmdb Generated
ITX-INGREDIENT-57B94D0DC983
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
520.210
Molecular Formula
C22H36N2O10S
Fda Maximum Daily Dose (Fdamdd)
0.831
Quantitative Estimate Of Drug Likeness（Qed）
0.563