Aspopyrone A

Details

• Internal ID: fe390fb8-0c04-4f71-ad86-264baefb086c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-(4-methyl-7-phenylhepta-2,4,6-trien-2-yl)pyran-2-one
• InChI: InChI=1S/C21H22O3/c1-14(9-8-12-18-10-6-5-7-11-18)13-15(2)20-16(3)19(22)17(4)21(23)24-20/h5-13,22H,1-4H3
• InChI Key: PXNCEFPHWZZORU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 3
• 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	+	0.9930	99.30%
Caco-2	+	0.8683	86.83%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8528	85.28%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.8138	81.38%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9352	93.52%
P-glycoprotein inhibitior	+	0.5730	57.30%
P-glycoprotein substrate	-	0.8371	83.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6319	63.19%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8060	80.60%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	+	0.7406	74.06%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.5671	56.71%
CYP2C8 inhibition	-	0.6351	63.51%
CYP inhibitory promiscuity	+	0.7085	70.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8651	86.51%
Carcinogenicity (trinary)	Non-required	0.4919	49.19%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8592	85.92%
Skin irritation	-	0.5247	52.47%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6435	64.35%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.6783	67.83%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6846	68.46%
Acute Oral Toxicity (c)	III	0.5793	57.93%
Estrogen receptor binding	+	0.9628	96.28%
Androgen receptor binding	+	0.6975	69.75%
Thyroid receptor binding	+	0.7454	74.54%
Glucocorticoid receptor binding	+	0.8073	80.73%
Aromatase binding	+	0.8851	88.51%
PPAR gamma	+	0.9084	90.84%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9870	98.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.39%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	96.35%	92.51%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.38%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.33%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.93%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.33%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.71%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.43%	94.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.45%	96.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.97%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589541
• LOTUS: LTS0220733
• wikiData: Q104195514