calphostin C   

GtoPdb Ligand ID: 5156

Comment: From the fungus Cladosporium cladosporioides
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 193.58
Molecular weight 790.23
XLogP 7.53
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c(c3c(c(c2O)OC)CC(OC(=O)Oc1ccc(cc1)O)C)c(CC(OC(=O)c1ccccc1)C)c(c4O)OC)OC
Isomeric SMILES COC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c(c3c(c(c2O)OC)C[C@H](OC(=O)Oc1ccc(cc1)O)C)c(C[C@H](OC(=O)c1ccccc1)C)c(c4O)OC)OC
InChI InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1
InChI Key LSUTUUOITDQYNO-NHCUHLMSSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(4-hydroxyphenoxycarbonyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate
Comments
From the fungus Cladosporium cladosporioides
Database Links
CAS Registry No. 121263-19-2
GtoPdb PubChem SID 178101848
PubChem CID 10930781
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Wikipedia Calphostin_C