Pedaliin
TL;DR: Pedaliin (CAS 76449-91-7) is a chemical compound with molecular formula C22H22O12 and molecular weight 478.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Also Known As: Pedaliin, J2.940.333C, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-(beta-D-galactopyranosyloxy)-5-hydroxy-7-methoxy-, 6-(beta-D-Galactopyranosyloxy)-3 ,4 ,5-trihydroxy-7-methoxyflavone, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-6-yl hexopyranoside
| Molecular Formula | C22H22O12 |
|---|---|
| Molecular Weight | 478.11 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 196.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Exact Mass | 478.1111 |
| Heavy Atoms | 34 |
| Complexity | 760.0 |
Chemical Identifiers
| CAS Number | 76449-91-7 |
|---|---|
| SMILES | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
| InChIKey | WLDSVYQTJXGHOT-LEQQURNDSA-N |
Product Overview
Pedaliin (CAS 76449-91-7), with molecular formula C22H22O12 and molecular weight 478.11 g/mol. IUPAC: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
Chemical Property Profile of Pedaliin
Property Insights of Pedaliin
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pedaliin. The TPSA of 196.0 Ų indicates high polarity, suggesting Pedaliin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pedaliin has 7 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pedaliin?
The CAS number of Pedaliin is 76449-91-7.
What is the molecular formula of Pedaliin?
The molecular formula of Pedaliin is C22H22O12.
What is the molecular weight of Pedaliin?
The molecular weight of Pedaliin is 478.11 g/mol.
Where can I buy Pedaliin?
You can request a quote for Pedaliin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pedaliin?
Yes, KEHONG BIO provides custom synthesis services for Pedaliin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.