[4-[5-Methoxy-7-[3-(4-methoxyphenyl)prop-2-enoyloxy]-4-oxochromen-2-yl]phenyl]methyl 3-ethylheptanoate

Details

• Internal ID: a393e53f-bf38-4d8c-8c11-e39ea32df6a8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: [4-[5-methoxy-7-[3-(4-methoxyphenyl)prop-2-enoyloxy]-4-oxochromen-2-yl]phenyl]methyl 3-ethylheptanoate
• SMILES (Canonical): CCCCC(CC)CC(=O)OCC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC(=O)C=CC4=CC=C(C=C4)OC
• SMILES (Isomeric): CCCCC(CC)CC(=O)OCC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC(=O)C=CC4=CC=C(C=C4)OC
• InChI: InChI=1S/C36H38O8/c1-5-7-8-24(6-2)19-35(39)42-23-26-9-14-27(15-10-26)31-22-30(37)36-32(41-4)20-29(21-33(36)44-31)43-34(38)18-13-25-11-16-28(40-3)17-12-25/h9-18,20-22,24H,5-8,19,23H2,1-4H3
• InChI Key: RJIPICQWXFDSRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₈
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.25666817 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 7.75
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.7943	79.43%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5549	55.49%
OATP2B1 inhibitior	+	0.5789	57.89%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9811	98.11%
P-glycoprotein inhibitior	+	0.9296	92.96%
P-glycoprotein substrate	+	0.6095	60.95%
CYP3A4 substrate	+	0.6745	67.45%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.5513	55.13%
CYP2C9 inhibition	-	0.7777	77.77%
CYP2C19 inhibition	+	0.6023	60.23%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	+	0.5232	52.32%
CYP2C8 inhibition	+	0.8612	86.12%
CYP inhibitory promiscuity	+	0.6710	67.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7132	71.32%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9214	92.14%
Skin irritation	-	0.8558	85.58%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9317	93.17%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9253	92.53%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8053	80.53%
Acute Oral Toxicity (c)	III	0.4599	45.99%
Estrogen receptor binding	+	0.8467	84.67%
Androgen receptor binding	+	0.9447	94.47%
Thyroid receptor binding	-	0.5069	50.69%
Glucocorticoid receptor binding	+	0.7682	76.82%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	+	0.7042	70.42%
Honey bee toxicity	-	0.7541	75.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.85%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.63%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	95.43%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.27%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.19%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.36%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.29%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.15%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.19%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.27%	93.99%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.22%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.70%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.59%	90.71%
CHEMBL4531	P17931	Galectin-3	86.90%	96.90%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.29%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.91%	100.00%
CHEMBL3194	P02766	Transthyretin	84.69%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.61%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.32%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.93%	93.00%

Plants that contains it

• Prunus domestica

Cross-Links

• PubChem: 75108889
• LOTUS: LTS0199350
• wikiData: Q105237500