General Information of the Compound
| Compound ID |
CP0404526
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-O-[(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-O-(2-hydroxycyclohexyl) butanedioate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H52O13
|
||||||||||||||||||
| Molecular Weight |
776.876
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)OC2CCCCC2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H52O13/c1-26(44)51-31-24-25-41(4,50)43-37(54-34(48)23-22-32(46)52-30-19-13-12-18-29(30)45)35(40(2,3)56-43)36(53-33(47)21-20-27-14-8-6-9-15-27)38(42(31,43)5)55-39(49)28-16-10-7-11-17-28/h6-11,14-17,20-21,29-31,35-38,45,50H,12-13,18-19,22-25H2,1-5H3/b21-20+/t29?,30?,31-,35+,36-,37+,38-,41-,42-,43-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AZDCGCCRQQHLKY-ULVBSSPBSA-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