9-Hydroxylarone

Details

• Internal ID: 3a79d002-5315-4e1d-be24-57f6f5a5bce8
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-4-hydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
• InChI: InChI=1S/C13H18O4/c1-5-10(14)6-8(2)11-7-12(16-4)9(3)13(15)17-11/h6-7,10,14H,5H2,1-4H3/b8-6+
• InChI Key: MPDDBIZPSZZTPG-SOFGYWHQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.7855	78.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7563	75.63%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8378	83.78%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6220	62.20%
P-glycoprotein inhibitior	-	0.8562	85.62%
P-glycoprotein substrate	-	0.8215	82.15%
CYP3A4 substrate	-	0.5265	52.65%
CYP2C9 substrate	-	0.6203	62.03%
CYP2D6 substrate	-	0.8138	81.38%
CYP3A4 inhibition	-	0.9136	91.36%
CYP2C9 inhibition	-	0.8579	85.79%
CYP2C19 inhibition	+	0.6058	60.58%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.8519	85.19%
CYP2C8 inhibition	-	0.6199	61.99%
CYP inhibitory promiscuity	-	0.5679	56.79%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8472	84.72%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.5764	57.64%
Skin irritation	-	0.7109	71.09%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5361	53.61%
Micronuclear	+	0.5318	53.18%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.6471	64.71%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.9137	91.37%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	-	0.4874	48.74%
Androgen receptor binding	-	0.6011	60.11%
Thyroid receptor binding	-	0.7156	71.56%
Glucocorticoid receptor binding	-	0.6565	65.65%
Aromatase binding	+	0.5621	56.21%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8427	84.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.60%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.23%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	85.09%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.65%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.16%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.48%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.05%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.27%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122211426
• LOTUS: LTS0186333
• wikiData: Q75053469