(5S,6R)-5,6-dihydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-one

Details

• Internal ID: 8537344b-f3c8-4d69-99bd-9bb0d38d2821
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5S,6R)-5,6-dihydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC(C)C1=CC(=O)C(C(C1)O)(C)O
• SMILES (Isomeric): CC(C)C1=CC(=O)[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C10H16O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h4,6,9,12-13H,5H2,1-3H3/t9-,10-/m0/s1
• InChI Key: NKLGQYGFHSRLPK-UWVGGRQHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.20

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
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.14%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.77%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.61%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.32%	90.71%

Plants that contains it

• Artemisia ludoviciana

Cross-Links

• PubChem: 14829025
• LOTUS: LTS0034799
• wikiData: Q105180642