Theasinensin A
TL;DR: Theasinensin A (CAS 116403-62-4) is a chemical compound with molecular formula C44H34O22 and molecular weight 914.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Also Known As: Theasinensin A, Theasinensin D, Theasinensin, Theasinensin H, BGCDG
| Molecular Formula | C44H34O22 |
|---|---|
| Molecular Weight | 914.15 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 395.0 Ų |
| Hydrogen Bond Donors | 16 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 9 |
| Exact Mass | 914.1542 |
| Heavy Atoms | 66 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 116403-62-4 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChIKey | YUULFXAQUWEYNP-GXAWFILRSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theasinensin A (CAS 116403-62-4), with molecular formula C44H34O22 and molecular weight 914.15 g/mol. IUPAC: [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Theasinensin A
Property Insights of Theasinensin A
The XLogP value of 4.2 indicates that Theasinensin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 395.0 Ų indicates high polarity, suggesting Theasinensin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theasinensin A has 16 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theasinensin A?
The CAS number of Theasinensin A is 116403-62-4.
What is the molecular formula of Theasinensin A?
The molecular formula of Theasinensin A is C44H34O22.
What is the molecular weight of Theasinensin A?
The molecular weight of Theasinensin A is 914.15 g/mol.
Where can I buy Theasinensin A?
You can request a quote for Theasinensin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theasinensin A?
Yes, KEHONG BIO provides custom synthesis services for Theasinensin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.