General Information of the Compound
| Compound ID |
CP0472895
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-3-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H52O21
|
||||||||||||||||||
| Molecular Weight |
808.78
|
||||||||||||||||||
| Canonical SMILES |
CO[C@@H]1C[C@H]2[C@@H]([C@H](C)O1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1C[C@H]3[C@@H]([C@H](C)O1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C3C(=O)OC)OC=C2C(=O)OC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H52O21/c1-12-22-14(6-20(45-3)50-12)16(30(43)46-4)10-49-33(22)56-35-29(27(41)25(39)19(9-37)53-35)54-21-7-15-17(31(44)47-5)11-48-32(23(15)13(2)51-21)55-34-28(42)26(40)24(38)18(8-36)52-34/h10-15,18-29,32-42H,6-9H2,1-5H3/t12-,13-,14+,15+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CLWBZMLPBZRTKE-WNIMSSSHSA-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