General Information of the Compound
| Compound ID |
CP0875002
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| Compound Name |
Ap3(beta-B)A
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| Formula |
C56H109BN13O15P3
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| Molecular Weight |
1308.298
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| Canonical SMILES |
BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
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| InChI |
InChI=1S/C20H28BN10O15P3.3C12H27N/c21-47(36,45-48(37,38)41-1-7-11(32)13(34)19(43-7)30-5-28-9-15(22)24-3-26-17(9)30)46-49(39,40)42-2-8-12(33)14(35)20(44-8)31-6-29-10-16(23)25-4-27-18(10)31;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h3-8,11-14,19-20,32-35H,1-2,21H2,(H,37,38)(H,39,40)(H2,22,24,26)(H2,23,25,27);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1
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| InChIKey |
QRHCOQXGCCKLOT-JJCYRVQFSA-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