(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one

Details

• Internal ID: 7133c95f-9887-4906-9085-0f573355e3e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
• SMILES (Canonical): CC(=O)CCCC1(CCC(CC1=O)C(C)(C)O)C
• SMILES (Isomeric): CC(=O)CCC[C@@]1(CC[C@H](CC1=O)C(C)(C)O)C
• InChI: InChI=1S/C15H26O3/c1-11(16)6-5-8-15(4)9-7-12(10-13(15)17)14(2,3)18/h12,18H,5-10H2,1-4H3/t12-,15-/m1/s1
• InChI Key: IQKFJIADNDSMNL-IUODEOHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7521	75.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9394	93.94%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4712	47.12%
P-glycoprotein inhibitior	-	0.9281	92.81%
P-glycoprotein substrate	-	0.7723	77.23%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.6938	69.38%
CYP2C9 inhibition	-	0.7797	77.97%
CYP2C19 inhibition	-	0.9424	94.24%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.9227	92.27%
CYP2C8 inhibition	-	0.8013	80.13%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9304	93.04%
Eye irritation	-	0.7363	73.63%
Skin irritation	-	0.5526	55.26%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.8754	87.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7575	75.75%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6102	61.02%
skin sensitisation	+	0.6732	67.32%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5691	56.91%
Acute Oral Toxicity (c)	III	0.6863	68.63%
Estrogen receptor binding	-	0.7872	78.72%
Androgen receptor binding	-	0.7466	74.66%
Thyroid receptor binding	-	0.7364	73.64%
Glucocorticoid receptor binding	-	0.5813	58.13%
Aromatase binding	-	0.7560	75.60%
PPAR gamma	-	0.5473	54.73%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9727	97.27%

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	98.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.73%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	84.63%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.42%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	83.72%	97.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.17%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.66%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.35%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.10%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Chiliadenus montanus
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Dovyalis abyssinica
• Eriocephalus africanus
• Eucalyptus apodophylla
• Eucalyptus cordata
• Fagraea fragrans
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Nephelium ramboutan-ake
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 11172838
• NPASS: NPC244281
• LOTUS: LTS0118156
• wikiData: Q105117912