01
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 9
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- Withametelin
- Molecular Formula
- C28H36O4
- Molecular Weight
- No data
- Canonical SMILES
- CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC=C6C3(C(=O)C=CC6)C
- Isomeric SMILES
- C[C@]12CCC3C(C1CC[C@@H]2C4COC5(CC4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C
- InChI
- InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21-,22?,23?,26+,27?,28+/m1/s1
- Oral Bioavailability
- 83.585
- Drug Likeness
- 0.323
- 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