(1S,2S,5R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

Details

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Internal ID 4dc24af0-6baa-4ddb-8609-70670b25ccbf
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (1S,2S,5R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane
SMILES (Canonical) CC(C)C1CCC2(C13CCC(O3)(CC2)C)C
SMILES (Isomeric) CC(C)[C@@H]1CC[C@]2([C@]13CC[C@](O3)(CC2)C)C
InChI InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3/t12-,13+,14+,15-/m0/s1
InChI Key WABYSPBNXHXFIQ-YJNKXOJESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,8R)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecane

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.54% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.59% 99.18%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.39% 95.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL3869 P50281 Matrix metalloproteinase 14 84.98% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 83.85% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.28% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.74% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.90% 88.81%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.73% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.86% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.65% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.22% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.14% 97.79%

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.
Daucus carota

Cross-Links

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PubChem 162858197
LOTUS LTS0072600
wikiData Q105300110