2-hydroxy-3,5-dimethyl-6-[(E)-4,6,8-trimethyldec-6-en-2-yl]pyran-4-one

Details

• Internal ID: ed8d5719-aadd-4e37-8af6-202fa589a905
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-hydroxy-3,5-dimethyl-6-[(E)-4,6,8-trimethyldec-6-en-2-yl]pyran-4-one
• InChI: InChI=1S/C20H32O3/c1-8-12(2)9-13(3)10-14(4)11-15(5)19-16(6)18(21)17(7)20(22)23-19/h9,12,14-15,22H,8,10-11H2,1-7H3/b13-9+
• InChI Key: ACYZMRNWGYYRKG-UKTHLTGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.8048	80.48%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7417	74.17%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.7958	79.58%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8187	81.87%
P-glycoprotein inhibitior	-	0.5985	59.85%
P-glycoprotein substrate	-	0.7758	77.58%
CYP3A4 substrate	-	0.5060	50.60%
CYP2C9 substrate	+	0.6206	62.06%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.8652	86.52%
CYP2C9 inhibition	-	0.5862	58.62%
CYP2C19 inhibition	+	0.6965	69.65%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.6029	60.29%
CYP2C8 inhibition	-	0.8721	87.21%
CYP inhibitory promiscuity	+	0.5298	52.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8046	80.46%
Carcinogenicity (trinary)	Non-required	0.6366	63.66%
Eye corrosion	-	0.9629	96.29%
Eye irritation	-	0.8641	86.41%
Skin irritation	-	0.6143	61.43%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7164	71.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6771	67.71%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.6746	67.46%
skin sensitisation	+	0.6109	61.09%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7531	75.31%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.5801	58.01%
Androgen receptor binding	+	0.5316	53.16%
Thyroid receptor binding	+	0.7053	70.53%
Glucocorticoid receptor binding	+	0.6124	61.24%
Aromatase binding	+	0.5189	51.89%
PPAR gamma	+	0.7192	71.92%
Honey bee toxicity	-	0.9166	91.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.76%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.51%	97.21%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.29%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.01%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.01%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.30%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.97%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.20%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	80.81%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.45%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.45%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10064646
• LOTUS: LTS0070719
• wikiData: Q104909418