XD1   

GtoPdb Ligand ID: 7525

Synonyms: colchicein | colchiceine | NSC33411
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 94.09
Molecular weight 385.15
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)NC(=O)C)O
Isomeric SMILES COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)O
InChI InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
InChI Key PRGILOMAMBLWNG-HNNXBMFYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Synonyms
colchicein | colchiceine | NSC33411
Database Links
CAS Registry No. 477-27-0
ChEMBL Ligand CHEMBL142588
GtoPdb PubChem SID 187051826
PubChem CID 234105
RCSB PDB Ligand 2SJ
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SynPHARM 79936 (in complex with bromodomain containing 4)