(1R,7R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-ol

Details

• Internal ID: 4da56fec-80d4-48c7-9c59-c74da007e1cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (1R,7R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-ol
• SMILES (Canonical): CC1(C2CCC3C24CC1CC=C4COC3O)C
• SMILES (Isomeric): CC1([C@@H]2CC[C@@H]3[C@]24C[C@H]1CC=C4CO[C@H]3O)C
• InChI: InChI=1S/C15H22O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-13,16H,3,5-8H2,1-2H3/t9-,11+,12+,13-,15-/m1/s1
• InChI Key: PVQQKZKDAUBDLC-WEVZDULTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60

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
CHEMBL226	P30542	Adenosine A1 receptor	96.07%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.23%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 163105593
• LOTUS: LTS0128511
• wikiData: Q105215563