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(+)-Isozonarol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 72715cf3-795f-484f-b29c-e5d744642a39
Taxonomy Benzenoids > Phenols > Benzenediols > Hydroquinones
IUPAC Name 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
SMILES (Canonical) CC1=CCC2C(CCCC2(C1CC3=C(C=CC(=C3)O)O)C)(C)C
SMILES (Isomeric) CC1=CC[C@H]2[C@]([C@@H]1CC3=C(C=CC(=C3)O)O)(CCCC2(C)C)C
InChI InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1
InChI Key ZEAWLOAAKXIHKG-QFUCXCTJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H30O2
Molecular Weight 314.50 g/mol
Exact Mass 314.224580195 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 5.80

Synonyms

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CHEMBL517892

2D Structure

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2D Structure of (+)-Isozonarol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.92% 99.15%
CHEMBL2581 P07339 Cathepsin D 91.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.03% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.49% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 86.70% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 86.00% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 85.12% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.66% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.96% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.48% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.93% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Pteris denticulata

Cross-Links

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PubChem 11483854
LOTUS LTS0261798
wikiData Q105373003