(1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene

Details

• Internal ID: 2c9e8af3-6f62-44a7-ac7d-7d9acdf7b13a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene
• SMILES (Canonical): CC1=CC23C(=C(C(O2)CCC3(C)C)C)CC1
• SMILES (Isomeric): CC1=C[C@]23C(=C([C@H](O2)CCC3(C)C)C)CC1
• InChI: InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3/t13-,15-/m1/s1
• InChI Key: HBZPFOFGXNILSW-UKRRQHHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 2.40

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	90.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.12%	94.78%

Plants that contains it

• Cedrus deodara

Cross-Links

• PubChem: 101966999
• LOTUS: LTS0232982
• wikiData: Q105025555