(1S,2S,3R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexane-2,3-diol

Details

• Internal ID: efd128e6-a785-4dce-8a1f-d11237acb90d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,2S,3R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexane-2,3-diol
• SMILES (Canonical): CC(C)C12CC1C(C(C2)O)(C)O
• SMILES (Isomeric): CC(C)[C@@]12C[C@@H]1[C@]([C@@H](C2)O)(C)O
• InChI: InChI=1S/C10H18O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-8,11-12H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1
• InChI Key: PRHLXOXJZCCENK-IMSYWVGJSA-N
• Popularity: 0 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): 40.50 Ų
• XlogP: 1.10

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	91.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.67%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.45%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	83.47%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 44233147
• LOTUS: LTS0169419
• wikiData: Q105213717