6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one

Details

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Internal ID 5394d5d1-f637-4d73-82cd-9952e4f84608
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name 6',6',10,10-tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one
SMILES (Canonical) CC1(C2CC1C3=C(C2)OC4(CC3)C5CC(C5(C)C)CC4=O)C
SMILES (Isomeric) CC1(C2CC1C3=C(C2)OC4(CC3)C5CC(C5(C)C)CC4=O)C
InChI InChI=1S/C20H28O2/c1-18(2)11-7-14(18)13-5-6-20(22-15(13)8-11)16-9-12(10-17(20)21)19(16,3)4/h11-12,14,16H,5-10H2,1-4H3
InChI Key YZHBEINUZQDPPT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O2
Molecular Weight 300.40 g/mol
Exact Mass 300.208930132 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.22% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.31% 85.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.07% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.25% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.17% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.85% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.03% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.40% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 82.86% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.56% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.44% 94.75%

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.
Cedronella canariensis
Dysphania ambrosioides

Cross-Links

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PubChem 5320137
LOTUS LTS0089033
wikiData Q105369229