1-[(1S,2S,5S)-2-(furan-3-yl)-2-hydroxy-5-methylcyclopentyl]-3-methylbutan-1-one

Details

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Internal ID 28244d84-f92c-4740-a3be-08eed07b3201
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols
IUPAC Name 1-[(1S,2S,5S)-2-(furan-3-yl)-2-hydroxy-5-methylcyclopentyl]-3-methylbutan-1-one
SMILES (Canonical) CC1CCC(C1C(=O)CC(C)C)(C2=COC=C2)O
SMILES (Isomeric) C[C@H]1CC[C@]([C@H]1C(=O)CC(C)C)(C2=COC=C2)O
InChI InChI=1S/C15H22O3/c1-10(2)8-13(16)14-11(3)4-6-15(14,17)12-5-7-18-9-12/h5,7,9-11,14,17H,4,6,8H2,1-3H3/t11-,14+,15+/m0/s1
InChI Key PLJLLELLRWAYEB-NILFDRSVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 50.40 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1S,2S,5S)-2-(furan-3-yl)-2-hydroxy-5-methylcyclopentyl]-3-methylbutan-1-one

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.21% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.01% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.92% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.95% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.29% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.10% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.75% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.06% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.49% 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.
Myoporum betcheanum

Cross-Links

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PubChem 14486229
LOTUS LTS0198165
wikiData Q105210965