Theasinensin
TL;DR: Theasinensin (CAS 116310-05-5) is a chemical compound with molecular formula C36H28O17 and molecular weight 732.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8bH-cyclopenta[b][1]benzofuran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Also Known As: Theasinensin, (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-8bH-cyclopenta[b]benzofuran-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, (2R,3R)-2-(1-((2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta(b)benzofuran-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8bH-cyclopenta[b][1]benzofuran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
| Molecular Formula | C36H28O17 |
|---|---|
| Molecular Weight | 732.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 294.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 5 |
| Exact Mass | 732.1326 |
| Heavy Atoms | 53 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 116310-05-5 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5=C(O4)C(=C(C=C5[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O |
| InChIKey | BEHKEBMWHIDHDT-ZTSGSCMSSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theasinensin (CAS 116310-05-5), with molecular formula C36H28O17 and molecular weight 732.13 g/mol. IUPAC: [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8bH-cyclopenta[b][1]benzofuran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Theasinensin
Property Insights of Theasinensin
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theasinensin. The TPSA of 294.0 Ų indicates high polarity, suggesting Theasinensin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theasinensin has 11 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theasinensin?
The CAS number of Theasinensin is 116310-05-5.
What is the molecular formula of Theasinensin?
The molecular formula of Theasinensin is C36H28O17.
What is the molecular weight of Theasinensin?
The molecular weight of Theasinensin is 732.13 g/mol.
Where can I buy Theasinensin?
You can request a quote for Theasinensin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theasinensin?
Yes, KEHONG BIO provides custom synthesis services for Theasinensin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.