01
Ingredients
(3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
C22H22O7
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 10
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- (3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
- Molecular Formula
- C22H22O7
- Molecular Weight
- No data
- Canonical SMILES
- COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4
- Isomeric SMILES
- COC1=CC(=CC(=C1OC)OC)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
- InChI
- InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m0/s1
- Oral Bioavailability
- 51.779
- Drug Likeness
- 0.546
- 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 ingredient2 Herbs