General Information of the Compound
| Compound ID |
CP0472894
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| Compound Name |
methyl (1S,3S,4aS,8S,8aS)-3-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,6S,7R,7aS)-6-hydroxy-4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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-5-carboxylate
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| Structure |
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| Formula |
C34H50O20
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| Molecular Weight |
778.754
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| Canonical SMILES |
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C[C@H]4[C@@H]([C@H](C)O3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C4C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12
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| InChI |
InChI=1S/C34H50O20/c1-11-17(36)5-13-15(29(43)45-3)8-48-31(21(11)13)53-34-28(42)26(40)24(38)19(52-34)10-47-20-6-14-16(30(44)46-4)9-49-32(22(14)12(2)50-20)54-33-27(41)25(39)23(37)18(7-35)51-33/h8-9,11-14,17-28,31-42H,5-7,10H2,1-4H3/t11-,12-,13+,14+,17-,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1
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| InChIKey |
PVQSSYWOIOEIPR-NLHVIANBSA-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