Ethyl 2-[7-hydroxy-2-(4-hydroxypent-1-enyl)-4-oxochromen-5-yl]acetate

Details

• Internal ID: 77912552-fb14-4d87-b6c4-2f2252acb7a7
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: ethyl 2-[7-hydroxy-2-(4-hydroxypent-1-enyl)-4-oxochromen-5-yl]acetate
• InChI: InChI=1S/C18H20O6/c1-3-23-17(22)8-12-7-13(20)9-16-18(12)15(21)10-14(24-16)6-4-5-11(2)19/h4,6-7,9-11,19-20H,3,5,8H2,1-2H3
• InChI Key: ARUOHFOMZRRRLQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	+	0.5799	57.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6986	69.86%
OATP2B1 inhibitior	-	0.5797	57.97%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6279	62.79%
P-glycoprotein inhibitior	-	0.7498	74.98%
P-glycoprotein substrate	-	0.8283	82.83%
CYP3A4 substrate	+	0.5741	57.41%
CYP2C9 substrate	+	0.5924	59.24%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	+	0.6411	64.11%
CYP2C9 inhibition	-	0.5920	59.20%
CYP2C19 inhibition	+	0.5456	54.56%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	-	0.6013	60.13%
CYP2C8 inhibition	+	0.4898	48.98%
CYP inhibitory promiscuity	-	0.5128	51.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5844	58.44%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8391	83.91%
Skin irritation	-	0.8322	83.22%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7365	73.65%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8564	85.64%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7334	73.34%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.6454	64.54%
Androgen receptor binding	+	0.6582	65.82%
Thyroid receptor binding	-	0.5703	57.03%
Glucocorticoid receptor binding	+	0.8482	84.82%
Aromatase binding	+	0.7316	73.16%
PPAR gamma	+	0.7779	77.79%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	97.23%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	96.04%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	95.56%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.22%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.79%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.61%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.43%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.84%	85.14%
CHEMBL3194	P02766	Transthyretin	84.39%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.03%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.19%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065023
• LOTUS: LTS0245763
• wikiData: Q103816380