(1R,2S,4S,7R,10R)-2,7,11,11-tetramethyl-3,12-dioxatetracyclo[8.2.1.01,7.02,4]tridecane

Details

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Internal ID 34e63bbe-9c08-462a-af5f-30556a5e5bb8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name (1R,2S,4S,7R,10R)-2,7,11,11-tetramethyl-3,12-dioxatetracyclo[8.2.1.01,7.02,4]tridecane
SMILES (Canonical) CC1(C2CCC3(CCC4C(C3(C2)O1)(O4)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@H]3C[C@@]1([C@@]4([C@@H](O4)CC2)C)OC3(C)C
InChI InChI=1S/C15H24O2/c1-12(2)10-5-7-13(3)8-6-11-14(4,16-11)15(13,9-10)17-12/h10-11H,5-9H2,1-4H3/t10-,11+,13-,14+,15-/m1/s1
InChI Key SMVQLPPNRFDHMB-QFCKPIOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 21.80 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,4S,7R,10R)-2,7,11,11-tetramethyl-3,12-dioxatetracyclo[8.2.1.01,7.02,4]tridecane

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 91.80% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.63% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.46% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 86.10% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.49% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.99% 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.
Alpinia japonica

Cross-Links

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PubChem 10900625
LOTUS LTS0223180
wikiData Q105256196