9-Hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene

Details

• Internal ID: d45c77ca-5239-42a4-b59a-12066949a721
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Bicyclogermacrane and isolepidozane sesquiterpenoids
• IUPAC Name: 9-hydroperoxy-4,11,11-trimethyl-8-methylidenebicyclo[8.1.0]undec-4-ene
• InChI: InChI=1S/C15H24O2/c1-10-6-5-7-11(2)14(17-16)13-12(9-8-10)15(13,3)4/h6,12-14,16H,2,5,7-9H2,1,3-4H3
• InChI Key: PSQPIEFJWFLEMU-UHFFFAOYSA-N
• Popularity: 0 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: 3.20
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7798	77.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4622	46.22%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8216	82.16%
P-glycoprotein inhibitior	-	0.8728	87.28%
P-glycoprotein substrate	-	0.8997	89.97%
CYP3A4 substrate	+	0.5586	55.86%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7195	71.95%
CYP3A4 inhibition	-	0.5478	54.78%
CYP2C9 inhibition	-	0.6569	65.69%
CYP2C19 inhibition	-	0.5213	52.13%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.5314	53.14%
CYP2C8 inhibition	+	0.4796	47.96%
CYP inhibitory promiscuity	-	0.7492	74.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6943	69.43%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9422	94.22%
Eye irritation	-	0.7983	79.83%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3725	37.25%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5548	55.48%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4611	46.11%
Acute Oral Toxicity (c)	III	0.6820	68.20%
Estrogen receptor binding	-	0.8372	83.72%
Androgen receptor binding	-	0.5951	59.51%
Thyroid receptor binding	-	0.5916	59.16%
Glucocorticoid receptor binding	-	0.4727	47.27%
Aromatase binding	-	0.6657	66.57%
PPAR gamma	-	0.7246	72.46%
Honey bee toxicity	-	0.8406	84.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.86%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.21%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.76%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.92%	94.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.38%	93.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.81%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72733387
• LOTUS: LTS0070595
• wikiData: Q105214344