dihydroergocristine   

GtoPdb Ligand ID: 278

2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 118.21
Molecular weight 611.31
XLogP 2.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C
Isomeric SMILES CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C
InChI InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
InChI Key DEQITUUQPICUMR-UHFFFAOYSA-N
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