01
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 8
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- Isoleosibirin
- Molecular Formula
- C25H26N4O8S2
- Molecular Weight
- No data
- Canonical SMILES
- CCC1C(OC(O1)C2=CSC3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
- Isomeric SMILES
- CCC1C(OC(O1)C2=CS[C@H]3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
- InChI
- InChI=1S/C25H26N4O8S2/c1-3-17-13(2)36-25(37-17)16-12-39-23-20(27-18(30)10-19-26-8-9-38-19)22(31)28(23)21(16)24(32)35-11-14-4-6-15(7-5-14)29(33)34/h4-9,12-13,17,20-21,23,25H,3,10-11H2,1-2H3,(H,27,30)/t13?,17?,20?,21?,23-,25?/m0/s1
- Oral Bioavailability
- 13.409
- Drug Likeness
- 0.205
- 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