dihydroergocristine

Ligand id: 278

Name: dihydroergocristine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 114.45
Molecular weight 611.31
XLogP 4.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
N-[7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
Database Links
BindingDB Ligand 32638
CAS Registry No. 999-99-9 (source: NCI)
ChEBI CHEBI:59912
ChEMBL Ligand CHEMBL1967279
GtoPdb PubChem SID 135652679
PubChem CID 3065
Search Google for chemical match using the InChIKey DEQITUUQPICUMR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DEQITUUQPICUMR
Search UniChem for chemical match using the InChIKey DEQITUUQPICUMR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DEQITUUQPICUMR
Wikipedia Dihydroergocristine