General Information of the Compound
| Compound ID |
CP0866856
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
gynosaponin TN-2
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H72O13
|
||||||||||||||||||
| Molecular Weight |
785.025
|
||||||||||||||||||
| Canonical SMILES |
CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h10-11,20-37,43-51H,12-19H2,1-9H3/b11-10+/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JVLJYIHENLJKCK-ITUZLQLDSA-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