General Information of the Compound
| Compound ID |
CP0423630
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| Compound Name |
methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,6R)-6-[(1R)-1,2-dihydroxyethyl]-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
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| Structure |
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| Formula |
C33H36O12
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| Molecular Weight |
624.639
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| Canonical SMILES |
COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(O[C@H]1COC[C@@H](O1)[C@H](O)CO)cc3OC
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| InChI |
InChI=1S/C33H36O12/c1-39-20-11-9-19(10-12-20)33-28(18-7-5-4-6-8-18)27(31(37)41-3)30(36)32(33,38)29-23(40-2)13-21(14-24(29)45-33)43-26-17-42-16-25(44-26)22(35)15-34/h4-14,22,25-28,30,34-36,38H,15-17H2,1-3H3/t22-,25-,26-,27-,28-,30-,32+,33+/m1/s1
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| InChIKey |
VLLCANNFGBMAID-BLVHDQTMSA-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