cortistatin A   

GtoPdb Ligand ID: 9885

Synonyms: (+)-cortistatin A | 17-epi-cortistatin A
Comment: Cortistatin A is a steroidal alkaloid isolated from the marine sponge Corticium simplex. It is a high affinity inhibitor of several protein kinases, including ROCK, CDK8, and CDK11 [2]. It has anti-proliferative and anti-angoiogenic activities [1-2].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.82
Molecular weight 472.27
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(C1CC23CCC4(O2)C(=CCC2(C4CCC2c2ccc4c(c2)cncc4)C)C=C3C(C1O)O)C
Isomeric SMILES CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C
InChI InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
InChI Key KSGZCKSNTAJOJS-DZBMUNJRSA-N
Classification
Compound class Natural product or derivative
Synonyms
(+)-cortistatin A | 17-epi-cortistatin A
Database Links
GtoPdb PubChem SID 363894179
PubChem CID 11561907
RCSB PDB Ligand C1I
Search Google for chemical match using the InChIKey KSGZCKSNTAJOJS-DZBMUNJRSA-N
Search Google for chemicals with the same backbone KSGZCKSNTAJOJS
Search UniChem for chemical match using the InChIKey KSGZCKSNTAJOJS-DZBMUNJRSA-N
Search UniChem for chemicals with the same backbone KSGZCKSNTAJOJS