(1R,2S,5R,6R,7S,8R)-8-hydroperoxy-1,5-dimethyl-8-prop-1-en-2-yltricyclo[5.3.0.02,6]decane

Details

• Internal ID: 17ef5bc1-a258-412d-b165-2491c4bf11d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5R,6R,7S,8R)-8-hydroperoxy-1,5-dimethyl-8-prop-1-en-2-yltricyclo[5.3.0.02,6]decane
• InChI: InChI=1S/C15H24O2/c1-9(2)15(17-16)8-7-14(4)11-6-5-10(3)12(11)13(14)15/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+/m1/s1
• InChI Key: YQCPSQZKRUVQOR-DXUDUQDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7783	77.83%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5194	51.94%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8864	88.64%
P-glycoprotein inhibitior	-	0.9229	92.29%
P-glycoprotein substrate	-	0.8251	82.51%
CYP3A4 substrate	+	0.6456	64.56%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7195	71.95%
CYP3A4 inhibition	-	0.5760	57.60%
CYP2C9 inhibition	-	0.6389	63.89%
CYP2C19 inhibition	-	0.5609	56.09%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.5403	54.03%
CYP2C8 inhibition	-	0.7733	77.33%
CYP inhibitory promiscuity	-	0.8562	85.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5198	51.98%
Eye corrosion	-	0.9515	95.15%
Eye irritation	-	0.5818	58.18%
Skin irritation	-	0.5510	55.10%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	-	0.7191	71.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4498	44.98%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5569	55.69%
skin sensitisation	-	0.6032	60.32%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5870	58.70%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	-	0.7604	76.04%
Androgen receptor binding	+	0.5948	59.48%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	+	0.6920	69.20%
Aromatase binding	-	0.5304	53.04%
PPAR gamma	-	0.7588	75.88%
Honey bee toxicity	-	0.6898	68.98%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9686	96.86%

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	96.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL240	Q12809	HERG	94.75%	89.76%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.00%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.35%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.41%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.57%	93.04%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.37%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.90%	96.61%
CHEMBL233	P35372	Mu opioid receptor	81.66%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.87%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.17%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23642713
• LOTUS: LTS0197756
• wikiData: Q105352149