2-Hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one

Details

• Internal ID: 3b2a9e7b-cddd-466e-9a61-fa845787aa82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-hydroperoxy-10-hydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
• InChI: InChI=1S/C15H24O4/c1-6-15(5,17)10-7-8-12(2)13(16)9-11-14(3,4)19-18/h6,8-9,11,17-18H,1,7,10H2,2-5H3
• InChI Key: IKNXPYDWPREFAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9578	95.78%
Caco-2	+	0.6605	66.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6867	68.67%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5442	54.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.6443	64.43%
CYP2C9 inhibition	-	0.8012	80.12%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.8113	81.13%
CYP2C8 inhibition	-	0.7980	79.80%
CYP inhibitory promiscuity	-	0.8370	83.70%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6388	63.88%
Eye corrosion	-	0.8467	84.67%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5630	56.30%
Skin corrosion	-	0.8125	81.25%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6467	64.67%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6023	60.23%
skin sensitisation	+	0.6552	65.52%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8642	86.42%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5218	52.18%
Acute Oral Toxicity (c)	III	0.6319	63.19%
Estrogen receptor binding	+	0.6090	60.90%
Androgen receptor binding	-	0.8459	84.59%
Thyroid receptor binding	-	0.5653	56.53%
Glucocorticoid receptor binding	-	0.4849	48.49%
Aromatase binding	+	0.5185	51.85%
PPAR gamma	+	0.5509	55.09%
Honey bee toxicity	-	0.7790	77.90%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9011	90.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.50%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.05%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.18%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.46%	97.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.62%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.06%	97.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.06%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.02%	94.33%

Plants that contains it

• Artemisia douglasiana

Cross-Links

• PubChem: 85556729
• LOTUS: LTS0044640
• wikiData: Q105114831