01
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 5
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- Petasin
- Molecular Formula
- C20H28O3
- Molecular Weight
- No data
- Canonical SMILES
- CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C
- Isomeric SMILES
- C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C
- InChI
- InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
- Oral Bioavailability
- No data
- Drug Likeness
- 0.440
- DL Score
- No data
- Caco-2 Permeability
- No data
- ALogP
- No data
- Bioavailability Score
- No data
Identifiers
- InChI Key
- No data
- PubChem CID
- No data
Description and Extensions
- Toxicity Information
- No data
Related
Related Entities
Direct relations and traceable candidates grouped by relation type.