(4S)-4-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexene

Details

• Internal ID: 6c9cc980-618b-472a-a886-579e8b90f4e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (4S)-4-hydroperoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
• SMILES (Canonical): CC1=CCC(CC1)(C(=C)C)OO
• SMILES (Isomeric): CC1=CC[C@@](CC1)(C(=C)C)OO
• InChI: InChI=1S/C10H16O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h4,11H,1,5-7H2,2-3H3/t10-/m1/s1
• InChI Key: SPVWHLXZJIRGLJ-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.92
• 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	+	0.9867	98.67%
Caco-2	+	0.7977	79.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6639	66.39%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.9353	93.53%
CYP3A4 substrate	-	0.5378	53.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7276	72.76%
CYP3A4 inhibition	-	0.6760	67.60%
CYP2C9 inhibition	-	0.7789	77.89%
CYP2C19 inhibition	-	0.6421	64.21%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.7353	73.53%
CYP2C8 inhibition	-	0.8079	80.79%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7071	70.71%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	-	0.8436	84.36%
Eye irritation	+	0.9136	91.36%
Skin irritation	-	0.5172	51.72%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5899	58.99%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6785	67.85%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6632	66.32%
Acute Oral Toxicity (c)	III	0.7668	76.68%
Estrogen receptor binding	-	0.9328	93.28%
Androgen receptor binding	-	0.7611	76.11%
Thyroid receptor binding	-	0.8821	88.21%
Glucocorticoid receptor binding	-	0.8242	82.42%
Aromatase binding	-	0.7382	73.82%
PPAR gamma	-	0.8261	82.61%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9746	97.46%

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	96.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.90%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.20%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.99%	97.79%

Plants that contains it

• Solenostoma obovatum

Cross-Links

• PubChem: 163190272
• LOTUS: LTS0119670
• wikiData: Q105257626