General Information of the Compound
| Compound ID |
CP0506434
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-(5-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)pentanoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C44H39ClO12
|
||||||||||||||||||
| Molecular Weight |
795.237
|
||||||||||||||||||
| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(OCCCCC(=O)c3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C44H39ClO12/c45-34-15-7-25(43-42(52)41(51)40(50)38(22-46)57-43)18-26(34)17-23-4-10-29(11-5-23)55-16-2-1-3-35(49)24-6-12-30(33(19-24)44(53)54)39-31-13-8-27(47)20-36(31)56-37-21-28(48)9-14-32(37)39/h4-15,18-21,38,40-43,46-47,50-52H,1-3,16-17,22H2,(H,53,54)/t38-,40-,41+,42-,43+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VBOMFWRCHBJIJN-FAKFVTDTSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound