E6201   

GtoPdb Ligand ID: 7836

Synonyms: E 6201 | E-6201
Compound class: Synthetic organic
Comment: The discovery of E6201 is described in [1]. It is a fully synthetic analogue of the naturally occurring fungal resorcylic lactone LL-Z1640-2 (PubChem CID 9863776).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 116.09
Molecular weight 389.18
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCNc1cc2C=CCC(O)C(O)C(=O)C=CC(C(OC(=O)c2c(c1)O)C)C
Isomeric SMILES CCNc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]([C@@H](OC(=O)c2c(c1)O)C)C
InChI InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
InChI Key MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4S,5R,6Z,9S,10S,12E)-16-ethylamino-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
Synonyms
E 6201 | E-6201
Database Links
CAS Registry No. 603987-35-5
ChEMBL Ligand CHEMBL1097999
GtoPdb PubChem SID 223366167
PubChem CID 10172827
RCSB PDB Ligand E26
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