General Information of the Compound
| Compound ID |
CP0392189
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| Compound Name |
CHEMBL2158311
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| Formula |
C66H76N4O16
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| Molecular Weight |
1181.346
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| Canonical SMILES |
COc1cc(ccc1OC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)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/C66H76N4O16/c1-61(2,3)85-59(79)67-45-15-9-41(10-16-45)53(71)69-65(55(73)74)51(43-13-19-47(49(27-43)81-7)83-57(77)63-29-35-21-36(30-63)23-37(22-35)31-63)66(56(75)76,70-54(72)42-11-17-46(18-12-42)68-60(80)86-62(4,5)6)52(65)44-14-20-48(50(28-44)82-8)84-58(78)64-32-38-24-39(33-64)26-40(25-38)34-64/h9-20,27-28,35-40,51-52H,21-26,29-34H2,1-8H3,(H,67,79)(H,68,80)(H,69,71)(H,70,72)(H,73,74)(H,75,76)/t35?,36?,37?,38?,39?,40?,51-,52+,63?,64?,65+,66-
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| InChIKey |
SROGOWNMLSQNBQ-ZLWBCAQCSA-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