Acetylmelodorinol

Details

• Internal ID: 4173bf59-1581-4244-acf9-8a2bc0536332
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3Z)-2-acetyloxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
• InChI: InChI=1S/C16H14O6/c1-11(17)21-14(9-13-7-8-15(18)22-13)10-20-16(19)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3/b13-9-
• InChI Key: GRILELGQNUBIAJ-LCYFTJDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• [(3Z)-2-acetyloxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
• ((3Z)-2-acetyloxy-3-(5-oxofuran-2-ylidene)propyl) benzoate
• RefChem:109168
• 130518-22-8
• NSC637383
• CHEMBL465644
• NSC-637383

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.5408	54.08%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8317	83.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6120	61.20%
P-glycoprotein inhibitior	-	0.8101	81.01%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	-	0.5152	51.52%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.8956	89.56%
CYP2C9 inhibition	-	0.6459	64.59%
CYP2C19 inhibition	+	0.5061	50.61%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	+	0.6724	67.24%
CYP2C8 inhibition	-	0.6146	61.46%
CYP inhibitory promiscuity	+	0.7260	72.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Non-required	0.5155	51.55%
Eye corrosion	-	0.9078	90.78%
Eye irritation	-	0.5564	55.64%
Skin irritation	-	0.7135	71.35%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6086	60.86%
Micronuclear	-	0.5667	56.67%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.5925	59.25%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	III	0.6280	62.80%
Estrogen receptor binding	+	0.8237	82.37%
Androgen receptor binding	-	0.6463	64.63%
Thyroid receptor binding	-	0.7966	79.66%
Glucocorticoid receptor binding	-	0.7518	75.18%
Aromatase binding	-	0.5292	52.92%
PPAR gamma	-	0.8542	85.42%
Honey bee toxicity	-	0.8986	89.86%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8972	89.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.52%	99.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.77%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.81%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.42%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.66%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.48%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5388650
• LOTUS: LTS0095775
• wikiData: Q105016023