General Information of the Compound
| Compound ID |
CP0452211
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| Compound Name |
CHEMBL2158315
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| Formula |
C58H68N4O16
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| Molecular Weight |
1077.194
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| Canonical SMILES |
COc1cc(ccc1OC(=O)C1CCCCC1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)C3CCCCC3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C58H68N4O16/c1-55(2,3)77-53(71)59-39-25-19-33(20-26-39)47(63)61-57(51(67)68)45(37-23-29-41(43(31-37)73-7)75-49(65)35-15-11-9-12-16-35)58(52(69)70,62-48(64)34-21-27-40(28-22-34)60-54(72)78-56(4,5)6)46(57)38-24-30-42(44(32-38)74-8)76-50(66)36-17-13-10-14-18-36/h19-32,35-36,45-46H,9-18H2,1-8H3,(H,59,71)(H,60,72)(H,61,63)(H,62,64)(H,67,68)(H,69,70)/t45-,46+,57+,58-
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| InChIKey |
VUVSVBSYRWISSK-QRQFRSKWSA-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