7-Hydroperoxy-3,7-dimethylocta-2,5-dien-1-ol

Details

• Internal ID: a81d39d5-0156-4cce-8faa-9a791ec48df0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-ol
• InChI: InChI=1S/C10H18O3/c1-9(6-8-11)5-4-7-10(2,3)13-12/h4,6-7,11-12H,5,8H2,1-3H3
• InChI Key: UYFVWWJTLUHGLJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9429	94.29%
Caco-2	+	0.9107	91.07%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6041	60.41%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7528	75.28%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9516	95.16%
CYP3A4 substrate	-	0.5590	55.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7659	76.59%
CYP3A4 inhibition	-	0.5752	57.52%
CYP2C9 inhibition	-	0.7665	76.65%
CYP2C19 inhibition	-	0.7241	72.41%
CYP2D6 inhibition	-	0.8819	88.19%
CYP1A2 inhibition	-	0.8153	81.53%
CYP2C8 inhibition	-	0.9072	90.72%
CYP inhibitory promiscuity	-	0.5322	53.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5923	59.23%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.8114	81.14%
Eye irritation	+	0.7651	76.51%
Skin irritation	-	0.5572	55.72%
Skin corrosion	-	0.8535	85.35%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5509	55.09%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.5378	53.78%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5788	57.88%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	-	0.8431	84.31%
Androgen receptor binding	-	0.9409	94.09%
Thyroid receptor binding	-	0.8363	83.63%
Glucocorticoid receptor binding	-	0.6657	66.57%
Aromatase binding	-	0.8399	83.99%
PPAR gamma	-	0.8292	82.92%
Honey bee toxicity	-	0.8779	87.79%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9207	92.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2664	P23526	Adenosylhomocysteinase	88.38%	86.67%
CHEMBL2885	P07451	Carbonic anhydrase III	85.85%	87.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.72%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.88%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.77%	94.75%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	82.11%	98.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Baccharis aliena

Cross-Links

• PubChem: 73815007
• LOTUS: LTS0127334
• wikiData: Q105281390