General Information of the Compound
| Compound ID |
CP0198648
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| Compound Name |
Beta-Escin
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| Structure |
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| Formula |
C54H84O24
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| Molecular Weight |
1117.242
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| Canonical SMILES |
C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@H](CO)C5CC[C@@]34C)C2CC1(C)C
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| InChI |
InChI=1S/C54H84O24/c1-9-22(2)46(70)78-43-44(71-23(3)59)54(21-58)27(16-50(43,4)5)26-10-11-31-51(6)14-13-28(24(18-55)25(51)12-15-52(31,7)53(26,8)17-32(54)60)72-49-41(76-48-38(66)36(64)34(62)30(20-57)74-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)29(19-56)73-47/h9-10,24-25,27-44,47-49,55-58,60-67H,11-21H2,1-8H3,(H,68,69)/b22-9+/t24-,25?,27?,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53+,54+/m1/s1
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| InChIKey |
VSRMYECBCGPXAW-SIVHJCNUSA-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