Photopyrone B

Details

• Internal ID: e73b3ec1-5802-409c-a32f-e69c81d01f5b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-(5-methylhexyl)-6-(2-methylpropyl)pyran-2-one
• InChI: InChI=1S/C16H26O3/c1-11(2)7-5-6-8-14-15(17)10-13(9-12(3)4)19-16(14)18/h10-12,17H,5-9H2,1-4H3
• InChI Key: LKYYYYVANTYGSO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.91
• 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	+	0.9766	97.66%
Caco-2	+	0.9098	90.98%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8801	88.01%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8132	81.32%
P-glycoprotein inhibitior	-	0.8735	87.35%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.7659	76.59%
CYP2C9 inhibition	-	0.5761	57.61%
CYP2C19 inhibition	-	0.6845	68.45%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.5451	54.51%
CYP2C8 inhibition	-	0.8903	89.03%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.6940	69.40%
Eye corrosion	-	0.9680	96.80%
Eye irritation	+	0.8006	80.06%
Skin irritation	-	0.6552	65.52%
Skin corrosion	-	0.8565	85.65%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4377	43.77%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5842	58.42%
skin sensitisation	-	0.6563	65.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5089	50.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8579	85.79%
Acute Oral Toxicity (c)	III	0.6950	69.50%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7339	73.39%
Aromatase binding	-	0.5976	59.76%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.9626	96.26%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.08%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.36%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.39%	83.57%
CHEMBL230	P35354	Cyclooxygenase-2	91.37%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.32%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.62%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.60%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	82.68%	93.18%
CHEMBL1907	P15144	Aminopeptidase N	82.12%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.85%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.82%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71576815
• LOTUS: LTS0182103
• wikiData: Q105153356