General Information of the Compound
| Compound ID |
CP0476317
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| Compound Name |
methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5R,6R)-4-[[(1S,3S,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
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| Structure |
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| Formula |
C35H52O20
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| Molecular Weight |
792.781
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| 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]3C[C@H]4[C@@H]([C@H](C)O3)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)OC)[C@H]1O)OC=C2C(=O)OC
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| InChI |
InChI=1S/C35H52O20/c1-12-22-15(7-20(44-4)49-12)17(30(42)45-5)10-48-33(22)55-35-28(41)29(25(38)19(9-36)52-35)53-21-8-16-18(31(43)46-6)11-47-32(23(16)13(2)50-21)54-34-27(40)26(39)24(37)14(3)51-34/h10-16,19-29,32-41H,7-9H2,1-6H3/t12-,13-,14+,15+,16+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29-,32-,33-,34-,35-/m0/s1
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| InChIKey |
ZVUWCGLUFOPCBF-FFYQRWTGSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound