[2-[7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate

Details

• Internal ID: a8cbf8f9-33f1-49cc-87e7-f79248e18adc
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids
• IUPAC Name: [2-[7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate
• SMILES (Canonical): CC(=O)OC1=C(C=CC(=C1)OC)C2CC3=CC(=C(C=C3OC2)OC(=O)C)CC4=C(C5=CC(=C(C=C5O4)OC)OC(=O)C)C6=CC=CC=C6
• SMILES (Isomeric): CC(=O)OC1=C(C=CC(=C1)OC)C2CC3=CC(=C(C=C3OC2)OC(=O)C)CC4=C(C5=CC(=C(C=C5O4)OC)OC(=O)C)C6=CC=CC=C6
• InChI: InChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3
• InChI Key: KEGSFLLLCSVPJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₄O₁₀
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.21519728 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 7.20
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	-	0.7567	75.67%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.8797	87.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9924	99.24%
P-glycoprotein inhibitior	+	0.9620	96.20%
P-glycoprotein substrate	+	0.7106	71.06%
CYP3A4 substrate	+	0.6819	68.19%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7694	76.94%
CYP3A4 inhibition	-	0.6580	65.80%
CYP2C9 inhibition	+	0.6495	64.95%
CYP2C19 inhibition	+	0.6611	66.11%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.6889	68.89%
CYP2C8 inhibition	+	0.8286	82.86%
CYP inhibitory promiscuity	+	0.7664	76.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5825	58.25%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9129	91.29%
Skin irritation	-	0.8861	88.61%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.5198	51.98%
Human Ether-a-go-go-Related Gene inhibition	+	0.8936	89.36%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7501	75.01%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.6035	60.35%
Estrogen receptor binding	+	0.8609	86.09%
Androgen receptor binding	+	0.8422	84.22%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.8665	86.65%
Aromatase binding	+	0.5303	53.03%
PPAR gamma	+	0.7516	75.16%
Honey bee toxicity	-	0.6539	65.39%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9627	96.27%

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL240	Q12809	HERG	97.82%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.44%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.50%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	90.36%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.58%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.60%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.47%	91.19%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.09%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.87%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.36%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.04%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.58%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.43%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.42%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.41%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.38%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	82.75%	93.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.09%	95.89%
CHEMBL5028	O14672	ADAM10	82.08%	97.50%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.48%	94.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.06%	92.08%

Plants that contains it

• Dalbergia nitidula

Cross-Links

• PubChem: 22297250
• LOTUS: LTS0242137
• wikiData: Q105139959