General Information of the Compound
Compound ID
CP0483856
Compound Name
5-[(4-hydroxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
    Show/Hide
Formula
C18H20O2
Molecular Weight
268.356
Canonical SMILES
Oc1ccc(CC2CCCCc3cc(O)ccc23)cc1
    Show/Hide
InChI
InChI=1S/C18H20O2/c19-16-7-5-13(6-8-16)11-14-3-1-2-4-15-12-17(20)9-10-18(14)15/h5-10,12,14,19-20H,1-4,11H2
    Show/Hide
InChIKey
SHRKDGZAIJBRDN-UHFFFAOYSA-N
Physicochemical Property
logP
4.1505
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL4795195
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 123 nM
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 0.15 nM
   TI
   LI
   LO
   TS