1''-Acetylaporpinone B

Details

• Internal ID: cca13e0d-6b01-47ae-9c6e-008c33758d07
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: [(2E)-4-[(2R)-oxiran-2-yl]-2-(5-oxofuran-2-ylidene)but-3-ynyl] acetate
• InChI: InChI=1S/C12H10O5/c1-8(13)15-6-9(2-3-10-7-16-10)11-4-5-12(14)17-11/h4-5,10H,6-7H2,1H3/b11-9+/t10-/m1/s1
• InChI Key: ACUGOKQSBBMKIL-OYVNLZQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₅
• Molecular Weight: 234.20 g/mol
• Exact Mass: 234.05282342 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	-	0.8054	80.54%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7088	70.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7574	75.74%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.8679	86.79%
CYP3A4 substrate	+	0.5366	53.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.8782	87.82%
CYP2C9 inhibition	-	0.6920	69.20%
CYP2C19 inhibition	-	0.6438	64.38%
CYP2D6 inhibition	-	0.8810	88.10%
CYP1A2 inhibition	-	0.5595	55.95%
CYP2C8 inhibition	-	0.8442	84.42%
CYP inhibitory promiscuity	-	0.5539	55.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.4733	47.33%
Eye corrosion	-	0.8756	87.56%
Eye irritation	-	0.6074	60.74%
Skin irritation	-	0.5528	55.28%
Skin corrosion	-	0.8032	80.32%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6147	61.47%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5374	53.74%
skin sensitisation	-	0.6092	60.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5951	59.51%
Acute Oral Toxicity (c)	III	0.5817	58.17%
Estrogen receptor binding	-	0.5123	51.23%
Androgen receptor binding	-	0.6603	66.03%
Thyroid receptor binding	-	0.7307	73.07%
Glucocorticoid receptor binding	-	0.4892	48.92%
Aromatase binding	-	0.6140	61.40%
PPAR gamma	+	0.5273	52.73%
Honey bee toxicity	-	0.8185	81.85%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9054	90.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.88%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.87%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.88%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.37%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.32%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 643750
• LOTUS: LTS0178389
• wikiData: Q105091208