General Information of the Compound
| Compound ID |
CP0921189
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| Compound Name |
SID81066866
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| Structure |
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| Formula |
C44H68O13
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| Molecular Weight |
805.015
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| Canonical SMILES |
C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C
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| InChI |
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26?,27?,28?,30-,31-,32?,33+,34-,35?,36?,37-,38-,39+,41+,42?,43+,44?/m0/s1
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| InChIKey |
QNDVLZJODHBUFM-XWTBPNGVSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3