General Information of the Compound
| Compound ID |
CP0399077
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2,4-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H38O11
|
||||||||||||||||||
| Molecular Weight |
610.656
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H38O11/c1-19(34)40-18-32-25(42-28(37)21-12-8-6-9-13-21)16-23-26(43-29(38)22-14-10-7-11-15-22)33(32,44-30(23,3)4)31(5,39)17-24(36)27(32)41-20(2)35/h6-15,23-27,36,39H,16-18H2,1-5H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NQIMWYUGXRUKFK-IAXXPUDGSA-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