(1S,2R,3R,5S,6S)-2-methyl-5-propan-2-yl-7-oxabicyclo[4.1.0]heptane-2,3-diol

Details

• Internal ID: 8f3e3fd2-ff28-4a11-9085-a479dc83a846
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2R,3R,5S,6S)-2-methyl-5-propan-2-yl-7-oxabicyclo[4.1.0]heptane-2,3-diol
• SMILES (Canonical): CC(C)C1CC(C(C2C1O2)(C)O)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@@]([C@@H]2[C@H]1O2)(C)O)O
• InChI: InChI=1S/C10H18O3/c1-5(2)6-4-7(11)10(3,12)9-8(6)13-9/h5-9,11-12H,4H2,1-3H3/t6-,7+,8-,9-,10+/m0/s1
• InChI Key: FRXVTMDPVUFGKF-CVPUBMOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 0.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.08%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.14%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.63%	96.77%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 44233146
• LOTUS: LTS0128838
• wikiData: Q105000492