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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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

• Alpinia japonica

Cross-Links

• PubChem: 10900625
• LOTUS: LTS0223180
• wikiData: Q105256196