Linalool oxide III

Details

• Internal ID: df160011-3947-4d34-bca1-9c484ca425b4
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol
• InChI: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1
• InChI Key: BCTBAGTXFYWYMW-WCBMZHEXSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.40

Synonyms

• cis-Pyran linalool oxide
• UNII-P6B6JD2N2Z
• cis-Pyranoid linalool oxide
• Linalool oxide pyranoid, cis-(-)-
• P6B6JD2N2Z
• FEMA No. 4593, cis-(-)-
• (3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol
• 14009-71-3
• FEMA No. 4593, cis-(+/-)-
• 7NT66SL1W9
• 2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, (3S,6S)-
• 2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, (3S-cis)-
• 22628-11-1
• Linalool oxide pyranoid, cis-(+/-)-
• Linalool oxide D
• Linalool 3,7-oxide, cis-
• (Z)-Pyranoid linalool oxide
• cis-Linalool oxide (pyranoid)
• Pyranoid linalool oxide, cis-
• UNII-7NT66SL1W9
• PYRANOID LINALOOL OXIDE, CIS
• cis-Linalool oxide pyran
• cis-6-ethenyltetrahydro-2,2,6-trimethylpyran-3-ol
• cis-2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyran
• linalool oxide, cis-pyranoid
• (3R,6R)-2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-ol
• BCTBAGTXFYWYMW-WCBMZHEXSA-N
• CHEBI:180229
• DTXSID101017552
• LINALOOL OXIDE III (CIS, PYRANOID)
• (3s,6s)-2,2,6-trimethyl-6-vinyl-tetrahydro-pyran-3-ol
• 2H-PYRAN-3-OL, 6-ETHENYLTETRAHYDRO-2,2,6-TRIMETHYL-, CIS-
• 2H-PYRAN-3-OL, TETRAHYDRO-2,2,6-TRIMETHYL-6-VINYL-, CIS-
• 2H-PYRAN-3-OL, 6-ETHENYLTETRAHYDRO-2,2,6-TRIMETHYL-, (3R,6R)-REL-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.54%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%

Plants that contains it

• Hesperis matronalis

Cross-Links

• PubChem: 6427787
• LOTUS: LTS0236245
• wikiData: Q104923630