01
Ingredients
(2s,3r,3ar,7r,7as)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
C21H24O6
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 9
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- (2s,3r,3ar,7r,7as)-7-allyl-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-2,3,7,7a-tetrahydrobenzofuran-6-one
- Molecular Formula
- C21H24O6
- Molecular Weight
- No data
- Canonical SMILES
- CC1C(OC2C1(C(=CC(=O)C2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
- Isomeric SMILES
- C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
- InChI
- InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
- Oral Bioavailability
- 59.373
- Drug Likeness
- 0.740
- 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.
Source Herbs
herb ingredient1 Herbs