General Information of the Compound
| Compound ID |
CP0444970
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| Compound Name |
4-hydroxy-2-iodo-5-methoxy-benzoic acid (3aR,3bR,4R,5aR,8aR,8bS,11aR)-3b-benzyloxy-11a-hydroxy-5a-isopropenyl-2,4-dimethyl-1-oxo-1,3a,3b,4,5,5a,8a,8b,11,11a-decahydro-6,8-dioxa-indeno[5,4-e]azulen-10-ylmethyl ester
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| Structure |
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| Formula |
C36H39IO9
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| Molecular Weight |
742.603
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| Canonical SMILES |
COc1cc(C(=O)OCC2=C[C@H]3[C@H]4OCO[C@]4(C[C@@H](C)[C@]3(OCc3ccccc3)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)c(I)cc1O
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| InChI |
InChI=1S/C36H39IO9/c1-20(2)35-15-22(4)36(45-18-23-9-7-6-8-10-23)26(32(35)44-19-46-35)12-24(16-34(41)30(36)11-21(3)31(34)39)17-43-33(40)25-13-29(42-5)28(38)14-27(25)37/h6-14,22,26,30,32,38,41H,1,15-19H2,2-5H3/t22-,26+,30-,32-,34-,35-,36-/m1/s1
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| InChIKey |
YRKHPRIXSNDBOP-NTKAHUIRSA-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