General Information of the Compound
Compound ID
CP0441954
Compound Name
(1R,6R,8S,11S)-8-tert-butyl-6,13-dimethoxy-2,4,14,17-tetraoxapentacyclo[8.5.2.0^{1,11}.0^{3,7}.0^{7,11}]heptadecane-5,15,16-trione
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Structure
Formula
C19H24O9
Molecular Weight
396.392
Canonical SMILES
CO[C@H]1C(=O)OC2O[C@@]34C(=O)OC5C[C@@H](C(C)(C)C)C12[C@]35CC(OC)OC4=O
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InChI
InChI=1S/C19H24O9/c1-16(2,3)8-6-9-17-7-10(23-4)26-14(22)19(17,13(21)25-9)28-15-18(8,17)11(24-5)12(20)27-15/h8-11,15H,6-7H2,1-5H3/t8-,9?,10?,11-,15?,17+,18?,19+/m0/s1
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InChIKey
NNTPCQLOJCHHSL-LCBLUAISSA-N
Physicochemical Property
logP
0.5369
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
106.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44420857
ChEMBL ID
CHEMBL222405
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05068, Glycine receptor subunit alpha-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06069, Glycine receptor subunit alpha-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS