General Information of the Compound
| Compound ID |
CP0480719
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL2158312
Show/Hide
|
||||||||||||||||||
| Formula |
C54H52N4O18
|
||||||||||||||||||
| Molecular Weight |
1045.02
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(ccc1OC(=O)c1ccco1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)([C@@H](c2ccc(OC(=O)c3ccco3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C54H52N4O18/c1-51(2,3)75-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(39(27-31)69-7)73-45(61)37-11-9-25-71-37)54(48(65)66,58-44(60)30-15-21-34(22-16-30)56-50(68)76-52(4,5)6)42(53)32-18-24-36(40(28-32)70-8)74-46(62)38-12-10-26-72-38/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)/t41-,42+,53+,54-
Show/Hide
|
||||||||||||||||||
| InChIKey |
CMXZOCYBPDSSRW-NHONBVHKSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound