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name Structure Reference Source Properties Activities Metabolism

2,3-bis(4-hydroxyphenyl)propanenitrile

AlkaPlorer ID: AK080493

Synonym: None

IUPAC Name: 2,3-bis(4-hydroxyphenyl)propanenitrile

Structure

SMILES: N#CC(CC1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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InChI: InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2

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InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N

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Reference

PubChem CID: 102614

CAS: 1428-67-7

NPASS: NPC482714

COCONUT: CNP0113909

Source

Species Genus Family Order Class Phylum Kingdom Domain
Glycyrrhiza inflata Glycyrrhiza Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 239.274

TPSA？: 64.25

MolLogP？: 2.947680000000001

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Bromodomain-containing protein 4 Delta TM 0.2634 C None
Homo sapiens Casein kinase I delta Delta TM 0.07473 C None
Homo sapiens Cyclin-dependent kinase 2 Delta TM 0.7387 C None
Homo sapiens Estrogen receptor Ratio 72.0 None 10.1021/jm010254a
Homo sapiens Estrogen receptor Ratio 78.0 None 10.1021/jm010254a
Homo sapiens Estrogen receptor Ratio 170.0 None 10.1021/jm010254a
Homo sapiens Estrogen receptor alpha Activity 0.04 % 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha Activity 0.072 % 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha Activity 0.15 % 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor alpha Activity 0.34 % 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha Activity nan None 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha EC50 3.4 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha EC50 20.0 nM 10.1021/jm010254a
Homo sapiens Estrogen receptor alpha EC50 66.0 nM 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor alpha EC50 80.0 nM 10.1021/acs.jnatprod.7b01070
Homo sapiens Estrogen receptor alpha EC50 208.0 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha EC50 304.0 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha EC50 876.0 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha EC50 2300.0 nM 10.1021/acs.jmedchem.7b01601
Homo sapiens Estrogen receptor alpha EC50 2390.0 nM 10.1016/j.bmc.2016.09.047
Homo sapiens Estrogen receptor alpha EC50 10000.0 nM 10.1021/acs.jmedchem.7b01601
Homo sapiens Estrogen receptor alpha Emax 90.0 % 10.1021/acs.jnatprod.7b01070
Homo sapiens Estrogen receptor alpha RBA 0.058 % 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha RBA 0.25 % 10.1007/s00044-011-9790-2
Homo sapiens Estrogen receptor alpha RBA 0.25 % 10.1016/j.bmc.2009.02.064
Homo sapiens Estrogen receptor alpha RBA 0.25 % 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor alpha RBA 0.25 % 10.1021/jm010254a
Homo sapiens Estrogen receptor alpha RBA 0.32 % 10.1021/np900271m
Homo sapiens Estrogen receptor alpha RBA 0.32 None 10.1016/j.bmc.2012.03.012
Homo sapiens Estrogen receptor alpha RBA 0.392 None 10.1016/j.bmc.2019.04.003
Homo sapiens Estrogen receptor alpha RBA 1.6 % 10.1016/j.bmc.2016.09.047
Homo sapiens Estrogen receptor alpha RBA 16.6 % 10.1021/jm201436k
Homo sapiens Estrogen receptor alpha REP 0.025 % 10.1021/jm010254a
Homo sapiens Estrogen receptor beta Activity 6.1 % 10.1021/jm201436k
Homo sapiens Estrogen receptor beta Activity 8.9 % 10.1021/jm201436k
Homo sapiens Estrogen receptor beta Activity 10.8 % 10.1021/jm201436k
Homo sapiens Estrogen receptor beta Activity 59.0 % 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor beta Activity nan None 10.1016/j.bmc.2019.04.003
Homo sapiens Estrogen receptor beta Activity nan None 10.1021/jm201436k
Homo sapiens Estrogen receptor beta EC50 0.66 nM 10.1016/j.ejmech.2022.114658
Homo sapiens Estrogen receptor beta EC50 0.71 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor beta EC50 0.82 nM 10.1016/j.bmc.2016.09.047
Homo sapiens Estrogen receptor beta EC50 0.85 nM 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor beta EC50 1.1 nM 10.1021/acs.jmedchem.7b01601
Homo sapiens Estrogen receptor beta EC50 1.9 nM 10.1021/acs.jmedchem.7b01601
Homo sapiens Estrogen receptor beta EC50 3.3 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor beta EC50 3.7 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor beta EC50 6.0 nM 10.1021/jm010254a
Homo sapiens Estrogen receptor beta EC50 16.7 nM 10.1021/jm201436k
Homo sapiens Estrogen receptor beta EC50 20.0 nM 10.1021/acs.jnatprod.7b01070
Homo sapiens Estrogen receptor beta EC50 10000.0 nM 10.1021/acs.jmedchem.7b01601
Homo sapiens Estrogen receptor beta EC50 720000.0 nM 10.1016/j.bmc.2019.04.003
Homo sapiens Estrogen receptor beta EC50 890000.0 nM 10.1016/j.bmc.2019.04.003
Homo sapiens Estrogen receptor beta Emax 117.0 % 10.1021/acs.jnatprod.7b01070
Homo sapiens Estrogen receptor beta FC 2.67 None 10.1016/j.bmcl.2009.03.075
Homo sapiens Estrogen receptor beta FC 3.32 None 10.1016/j.bmcl.2009.03.075
Homo sapiens Estrogen receptor beta FC 3.47 None 10.1016/j.bmcl.2009.03.075
Homo sapiens Estrogen receptor beta RBA 7.7 None 10.1016/j.bmc.2019.04.003
Homo sapiens Estrogen receptor beta RBA 13.4 % 10.1021/np900271m
Homo sapiens Estrogen receptor beta RBA 13.4 None 10.1016/j.bmc.2012.03.012
Homo sapiens Estrogen receptor beta RBA 17.7 % 10.1021/jm201436k
Homo sapiens Estrogen receptor beta RBA 18.0 % 10.1007/s00044-011-9790-2
Homo sapiens Estrogen receptor beta RBA 18.0 % 10.1016/j.bmc.2009.02.064
Homo sapiens Estrogen receptor beta RBA 18.0 % 10.1016/j.ejmech.2009.02.006
Homo sapiens Estrogen receptor beta RBA 18.0 % 10.1021/jm010254a
Homo sapiens Estrogen receptor beta RBA 37.0 % 10.1016/j.bmc.2016.09.047
Homo sapiens Estrogen receptor beta RBA 126.0 % 10.1021/jm201436k
Homo sapiens Estrogen receptor beta REP 0.8 % 10.1021/jm010254a
Homo sapiens Fibroblast Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.5125 C None
Homo sapiens Glycogen synthase kinase-3 beta Delta TM 0.05288 C None
Homo sapiens HEK-293T Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens HEK-293T Growth Rate 1.0 None 10.6019/CHEMBL4689842
Homo sapiens Histone deacetylase 6 Inhibition 7.02 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 21.19 % 10.6019/CHEMBL4808148
Homo sapiens MAP kinase ERK2 Delta TM 0.03279 C None
Homo sapiens MCF7 Activity nan None 10.1021/acs.jmedchem.7b01601
Homo sapiens Peregrin Delta TM -1.463 C None
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM 0.1557 C None
Homo sapiens Transcription intermediary factor 1-alpha Delta TM 0.03103 C None
Homo sapiens Tyrosine-protein kinase ABL Delta TM 0.1735 C None
Homo sapiens U2OS Growth Rate 0.0 None 10.6019/CHEMBL4689842
Homo sapiens U2OS Growth Rate 1.0 None 10.6019/CHEMBL4689842
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.0006528 hr 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.0007667 hr 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.0008889 hr 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.0009778 hr 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.001081 hr 10.1021/acs.jmedchem.7b01601
Mus musculus Mus musculus TIME 0.00125 hr 10.1021/acs.jmedchem.7b01601
None ADMET Activity nan None 10.1021/acs.jmedchem.7b01601
None No relevant target Retention_time 19.0 min 10.1016/j.bmc.2019.04.003
None Unchecked FC 70.0 None 10.1016/j.bmcl.2009.03.075
None Unchecked Ratio 72.0 None 10.1016/j.ejmech.2009.02.006
None Unchecked Ratio 372.0 None 10.1016/j.bmc.2016.09.047
None Unchecked Ratio 390.0 None 10.1016/j.ejmech.2009.02.006
None Unchecked Ratio EC50 4.0 None 10.1021/acs.jnatprod.7b01070
None Unchecked Ratio EC50 78.0 None 10.1016/j.ejmech.2009.02.006
None Unchecked Ratio EC50 2090.0 None 10.1021/acs.jmedchem.7b01601
None Unchecked Ratio IC50 0.02 None 10.1021/np900271m
None Unchecked RBA 72.0 % 10.1016/j.bmc.2009.02.064
None Unchecked Selectivity ratio 7.6 None 10.1021/jm201436k
None Unchecked Selectivity ratio 23.0 None 10.1016/j.bmc.2016.09.047
None Unchecked Selectivity ratio 26.0 None 10.1021/jm201436k
None Unchecked Selectivity ratio 150.0 None 10.1021/jm201436k
None Unchecked Selectivity ratio 153.0 None 10.1021/jm201436k
None Unchecked Selectivity ratio 170.0 None 10.1021/jm201436k
None Unchecked Selectivity ratio 305.0 None 10.1021/jm201436k

Metabolism Information