[2-Methoxy-5-[7-(3-methylbut-2-enoxy)-4-oxochromen-3-yl]phenyl] acetate

Details

• Internal ID: 663f3425-3a87-4e6e-a7e5-0e481e52a2e7
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
• IUPAC Name: [2-methoxy-5-[7-(3-methylbut-2-enoxy)-4-oxochromen-3-yl]phenyl] acetate
• SMILES (Canonical): CC(=CCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC(=O)C)C
• SMILES (Isomeric): CC(=CCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC(=O)C)C
• InChI: InChI=1S/C23H22O6/c1-14(2)9-10-27-17-6-7-18-21(12-17)28-13-19(23(18)25)16-5-8-20(26-4)22(11-16)29-15(3)24/h5-9,11-13H,10H2,1-4H3
• InChI Key: QLKYJUBBIKGKSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6590	65.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.8854	88.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9744	97.44%
P-glycoprotein inhibitior	+	0.9261	92.61%
P-glycoprotein substrate	-	0.7048	70.48%
CYP3A4 substrate	+	0.6401	64.01%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.7212	72.12%
CYP2C9 inhibition	+	0.7346	73.46%
CYP2C19 inhibition	+	0.8870	88.70%
CYP2D6 inhibition	-	0.8345	83.45%
CYP1A2 inhibition	+	0.8376	83.76%
CYP2C8 inhibition	+	0.7106	71.06%
CYP inhibitory promiscuity	+	0.8700	87.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7074	70.74%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8333	83.33%
Skin irritation	-	0.8189	81.89%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8451	84.51%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6044	60.44%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	+	0.9221	92.21%
Androgen receptor binding	+	0.8952	89.52%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.8700	87.00%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.8176	81.76%
Honey bee toxicity	-	0.7583	75.83%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.46%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.39%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.11%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.47%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.00%	85.14%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	89.33%	92.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.55%	95.78%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.48%	97.53%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.17%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.78%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.08%	97.28%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.42%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.99%	90.00%
CHEMBL5747	Q92793	CREB-binding protein	84.35%	95.12%
CHEMBL4302	P08183	P-glycoprotein 1	84.18%	92.98%
CHEMBL1907	P15144	Aminopeptidase N	83.07%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.35%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.09%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.07%	94.33%

Plants that contains it

• Calopogonium mucunoides

Cross-Links

• PubChem: 162820351
• LOTUS: LTS0038139
• wikiData: Q104195938