Acropyrone

Details

• Internal ID: d1513070-99a4-43ff-bb76-330e03602db5
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
• SMILES (Canonical): CC1=C(C=C(OC1=O)C(=CC(=O)O)C)OC
• SMILES (Isomeric): CC1=C(C=C(OC1=O)/C(=C/C(=O)O)/C)OC
• InChI: InChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+
• InChI Key: OJWKRUWDYCFIHI-GQCTYLIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• AKOS040735653
• 1613031-09-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	+	0.6324	63.24%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8072	80.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8007	80.07%
P-glycoprotein inhibitior	-	0.9204	92.04%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	-	0.5342	53.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9076	90.76%
CYP3A4 inhibition	-	0.8838	88.38%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	+	0.5169	51.69%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7590	75.90%
CYP2C8 inhibition	-	0.6498	64.98%
CYP inhibitory promiscuity	-	0.6687	66.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8110	81.10%
Carcinogenicity (trinary)	Non-required	0.5310	53.10%
Eye corrosion	-	0.9395	93.95%
Eye irritation	+	0.7318	73.18%
Skin irritation	-	0.5994	59.94%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	-	0.5089	50.89%
skin sensitisation	-	0.8531	85.31%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8335	83.35%
Acute Oral Toxicity (c)	II	0.6455	64.55%
Estrogen receptor binding	-	0.5262	52.62%
Androgen receptor binding	-	0.5638	56.38%
Thyroid receptor binding	-	0.7893	78.93%
Glucocorticoid receptor binding	-	0.7821	78.21%
Aromatase binding	-	0.5094	50.94%
PPAR gamma	-	0.6032	60.32%
Honey bee toxicity	-	0.8392	83.92%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9454	94.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.44%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	89.65%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.07%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	84.01%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.11%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102367304
• LOTUS: LTS0011646
• wikiData: Q75066814