General Information of the Compound
Compound ID
CP0385306
Compound Name
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
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Structure
Formula
C20H30O2
Molecular Weight
302.458
Canonical SMILES
CC1=C2CC\C(C)=C\CC[C@]3(C)O[C@@H]3CC\C(C)=C\[C@@H]2OC1
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InChI
InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19+,20-/m0/s1
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InChIKey
OQGXDKRHMBRZCS-WRZZVLGPSA-N
Physicochemical Property
logP
5.106
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
21.76
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 13245418
ChEMBL ID
CHEMBL3894504
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: PT00633, Heat sensitive channel TRPV3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 29200 nM
   TI
   LI
   LO
   TS
2
IC50 = 57500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS