General Information of the Compound
| Compound ID |
CP0422370
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| Compound Name |
(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
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| Structure |
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| Formula |
C38H55N3O8
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| Molecular Weight |
681.871
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| Canonical SMILES |
COc1cc(C(C)C)c(Cc2ccc(\C=C\C(C)(C)C(=O)NC(C)(C)C(=O)N3CCN(C)CC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C38H55N3O8/c1-23(2)27-21-29(48-8)28(34-33(45)32(44)31(43)30(22-42)49-34)20-26(27)19-25-11-9-24(10-12-25)13-14-37(3,4)35(46)39-38(5,6)36(47)41-17-15-40(7)16-18-41/h9-14,20-21,23,30-34,42-45H,15-19,22H2,1-8H3,(H,39,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1
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| InChIKey |
UVALLTVYZWUCHO-KZQLAFBTSA-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
Protein ID: PT03804, Sodium/glucose cotransporter 1
Protein ID: PT02415, Sodium/glucose cotransporter 2