(2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentan-1-ol

Details

• Internal ID: a0843952-544b-4346-937d-edfccdb74068
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2S)-5-[(4S)-4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentan-1-ol
• InChI: InChI=1S/C15H28O2/c1-12(11-16)5-4-6-13-7-9-14(10-8-13)15(2,3)17/h7,12,14,16-17H,4-6,8-11H2,1-3H3/t12-,14+/m0/s1
• InChI Key: RTRSZZNEAVOVSG-GXTWGEPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7761	77.61%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5001	50.01%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.8609	86.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6593	65.93%
BSEP inhibitior	-	0.6101	61.01%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	-	0.5791	57.91%
CYP3A4 substrate	+	0.5079	50.79%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6304	63.04%
CYP2C9 inhibition	-	0.6556	65.56%
CYP2C19 inhibition	-	0.7458	74.58%
CYP2D6 inhibition	-	0.8646	86.46%
CYP1A2 inhibition	-	0.8194	81.94%
CYP2C8 inhibition	-	0.8035	80.35%
CYP inhibitory promiscuity	-	0.5498	54.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9216	92.16%
Eye irritation	-	0.8518	85.18%
Skin irritation	-	0.7186	71.86%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5055	50.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6575	65.75%
skin sensitisation	+	0.7964	79.64%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8244	82.44%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	-	0.7020	70.20%
Androgen receptor binding	-	0.8461	84.61%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.5549	55.49%
Aromatase binding	-	0.7126	71.26%
PPAR gamma	-	0.6079	60.79%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9621	96.21%

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	98.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.73%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.19%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.38%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.62%	97.79%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.26%	97.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.83%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.25%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.71%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.70%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.58%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

• Blumea obliqua

Cross-Links

• PubChem: 162936685
• LOTUS: LTS0186429
• wikiData: Q105245366