General Information of the Compound
| Compound ID |
CP0391465
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| Compound Name |
[(1R,2R,7S,8R,9S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-(2-methylbutanoyloxy)-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
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| Structure |
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| Formula |
C41H52O17
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| Molecular Weight |
816.85
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| Canonical SMILES |
CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC22OC3(C)O[C@]11[C@]4(C)[C@@H](CC(=O)OC)C5(C)CC4(O)[C@](O)(C5OC(=O)C4(C)OC4C)[C@@H](OC(C)=O)[C@]21O3)c1ccoc1
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| InChI |
InChI=1S/C41H52O17/c1-11-19(2)28(45)52-24-15-33(6)27(22-12-13-50-17-22)53-26(44)16-38(33)41-30(51-21(4)42)39(48)29(54-31(46)34(7)20(3)55-34)32(5)18-37(39,47)35(8,23(32)14-25(43)49-10)40(24,41)57-36(9,56-38)58-41/h12-13,17,19-20,23-24,27,29-30,47-48H,11,14-16,18H2,1-10H3/t19?,20?,23-,24+,27-,29?,30+,32?,33-,34?,35+,36?,37?,38?,39-,40-,41-/m0/s1
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| InChIKey |
HPSILLNWMJOWNM-UJMOMDHXSA-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: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3