5'-O-acetylaporpinone A

Details

• Internal ID: 48f28b48-de5b-4fb8-9e91-b40cdb3e55a9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [6-hydroxy-2-methyl-5-(5-oxofuran-2-ylidene)hex-3-ynyl] acetate
• InChI: InChI=1S/C13H14O5/c1-9(8-17-10(2)15)3-4-11(7-14)12-5-6-13(16)18-12/h5-6,9,14H,7-8H2,1-2H3
• InChI Key: VEESHVLZMDBCOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	-	0.5522	55.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6712	67.12%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8868	88.68%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8398	83.98%
P-glycoprotein inhibitior	-	0.8855	88.55%
P-glycoprotein substrate	-	0.8919	89.19%
CYP3A4 substrate	-	0.5050	50.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	-	0.8279	82.79%
CYP2C9 inhibition	-	0.7909	79.09%
CYP2C19 inhibition	-	0.7686	76.86%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.6125	61.25%
CYP2C8 inhibition	-	0.9038	90.38%
CYP inhibitory promiscuity	-	0.7731	77.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5844	58.44%
Eye corrosion	-	0.9201	92.01%
Eye irritation	-	0.7513	75.13%
Skin irritation	-	0.6202	62.02%
Skin corrosion	-	0.8827	88.27%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6056	60.56%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	-	0.7328	73.28%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.5586	55.86%
Estrogen receptor binding	-	0.5928	59.28%
Androgen receptor binding	-	0.6399	63.99%
Thyroid receptor binding	-	0.5342	53.42%
Glucocorticoid receptor binding	-	0.5540	55.40%
Aromatase binding	-	0.5422	54.22%
PPAR gamma	-	0.6290	62.90%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8150	81.50%
Fish aquatic toxicity	+	0.9037	90.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.30%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.37%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.23%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.58%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.21%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.95%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	81.93%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.19%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588087
• LOTUS: LTS0042942
• wikiData: Q104199280