General Information of the Compound
| Compound ID |
CP0397394
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| Compound Name |
methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-[[(2R,3R,6S)-6-(hydroxymethyl)-3-methoxy-1,4-dioxan-2-yl]oxy]-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 |
CO[C@@H]1OC[C@H](CO)O[C@@H]1Oc1cc2O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]3(O)c2c(OC)c1)C(=O)OC)c1ccccc1)c1ccc(OC)cc1
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| InChI |
InChI=1S/C33H36O12/c1-38-20-12-10-19(11-13-20)33-26(18-8-6-5-7-9-18)25(29(36)40-3)28(35)32(33,37)27-23(39-2)14-21(15-24(27)45-33)43-31-30(41-4)42-17-22(16-34)44-31/h5-15,22,25-26,28,30-31,34-35,37H,16-17H2,1-4H3/t22-,25+,26+,28+,30+,31-,32-,33-/m0/s1
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| InChIKey |
XCYFZWJSUGHZTC-MQQGTTPASA-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