General Information of the Compound
Compound ID
CP0445829
Compound Name
(1R,6R,8S,11S,13S,16R,17R)-8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-6,17-diol
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Structure
Formula
C20H30O6
Molecular Weight
366.454
Canonical SMILES
C[C@@H]1CO[C@H]2C[C@@]34C5C[C@@H](C(C)(C)C)C33[C@@H](O)COC3O[C@]4(CO5)[C@@]12O
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InChI
InChI=1S/C20H30O6/c1-10-7-23-14-6-17-13-5-11(16(2,3)4)19(17)12(21)8-24-15(19)26-18(17,9-25-13)20(10,14)22/h10-15,21-22H,5-9H2,1-4H3/t10-,11+,12+,13?,14+,15?,17+,18+,19?,20-/m1/s1
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InChIKey
QCNOIYKETTUWMH-UTIXZKKXSA-N
Physicochemical Property
logP
1.0799
Rotatable Bonds
0
Heavy Atom Count
26
Polar Areas
77.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 44420868
ChEMBL ID
CHEMBL223761
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