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Auberganol

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 8d8c58dd-f26d-4094-a587-48b8e7cf833e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILES (Canonical) CC1C(CCC2(C1CC(CC2)C(C)(C)O)C)O
SMILES (Isomeric) CC1C(CCC2(C1CC(CC2)C(C)(C)O)C)O
InChI InChI=1S/C15H28O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h10-13,16-17H,5-9H2,1-4H3
InChI Key XALRSJNOMCWQJW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O2
Molecular Weight 240.38 g/mol
Exact Mass 240.208930132 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.00

Synonyms

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CHEBI:177117
DTXSID901170974
2-Naphthalenemethanol, decahydro-7-hydroxy-alpha,alpha,4a,8-tetramethyl-
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
102490-02-8

2D Structure

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2D Structure of Auberganol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.25% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 94.97% 97.79%
CHEMBL1871 P10275 Androgen Receptor 92.74% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.59% 91.11%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 89.49% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.42% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.21% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.35% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.79% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.66% 97.05%
CHEMBL237 P41145 Kappa opioid receptor 82.76% 98.10%
CHEMBL3045 P05771 Protein kinase C beta 82.73% 97.63%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.52% 95.58%
CHEMBL259 P32245 Melanocortin receptor 4 81.74% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.84% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.51% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.49% 97.14%

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.
Solanum melongena

Cross-Links

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PubChem 85157952
LOTUS LTS0185416
wikiData Q105323986