Photopyrone D

Details

• Internal ID: 09bea35b-4b0b-49e4-ad99-b6188775f36c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-(7-methyloctyl)-6-(2-methylpropyl)pyran-2-one
• InChI: InChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3
• InChI Key: UKKBPFNFZNYGPP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	+	0.9047	90.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8686	86.86%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5886	58.86%
P-glycoprotein inhibitior	-	0.8121	81.21%
P-glycoprotein substrate	-	0.8372	83.72%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.7332	73.32%
CYP2C9 inhibition	-	0.6440	64.40%
CYP2C19 inhibition	-	0.6183	61.83%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.5849	58.49%
CYP2C8 inhibition	-	0.8722	87.22%
CYP inhibitory promiscuity	-	0.9147	91.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.5959	59.59%
Skin irritation	-	0.7104	71.04%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6531	65.31%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5934	59.34%
skin sensitisation	-	0.6899	68.99%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5133	51.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8563	85.63%
Acute Oral Toxicity (c)	III	0.6398	63.98%
Estrogen receptor binding	-	0.4922	49.22%
Androgen receptor binding	+	0.5269	52.69%
Thyroid receptor binding	+	0.6628	66.28%
Glucocorticoid receptor binding	-	0.4684	46.84%
Aromatase binding	-	0.6996	69.96%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.9624	96.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5463	54.63%
Fish aquatic toxicity	+	0.9818	98.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	97.11%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.36%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	93.39%	89.63%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.61%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.39%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.62%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.68%	93.18%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.46%	94.80%
CHEMBL1907	P15144	Aminopeptidase N	82.12%	93.31%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.82%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71576813
• LOTUS: LTS0158807
• wikiData: Q105274624