7-[3-(1,3-Benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-3-(4-methoxyphenyl)chromen-4-one

Details

• Internal ID: e8ed76b9-7def-49a9-8327-908e09837356
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
• IUPAC Name: 7-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4=CC5=C(C=C4)C(=O)C(=CO5)C6=CC7=C(C=C6)OCO7
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4=CC5=C(C=C4)C(=O)C(=CO5)C6=CC7=C(C=C6)OCO7
• InChI: InChI=1S/C32H20O8/c1-35-20-5-2-18(3-6-20)25-15-36-28-13-21(7-9-23(28)31(25)33)40-22-8-10-24-29(14-22)37-16-26(32(24)34)19-4-11-27-30(12-19)39-17-38-27/h2-16H,17H2,1H3
• InChI Key: RDMNKOJAMVENPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₀O₈
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.11581759 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	-	0.7747	77.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7680	76.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9543	95.43%
OATP1B3 inhibitior	+	0.9849	98.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8957	89.57%
P-glycoprotein inhibitior	+	0.8963	89.63%
P-glycoprotein substrate	-	0.8990	89.90%
CYP3A4 substrate	+	0.5994	59.94%
CYP2C9 substrate	-	0.8363	83.63%
CYP2D6 substrate	-	0.8088	80.88%
CYP3A4 inhibition	+	0.8550	85.50%
CYP2C9 inhibition	+	0.9168	91.68%
CYP2C19 inhibition	+	0.9103	91.03%
CYP2D6 inhibition	-	0.5441	54.41%
CYP1A2 inhibition	+	0.6358	63.58%
CYP2C8 inhibition	-	0.6916	69.16%
CYP inhibitory promiscuity	+	0.8735	87.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4353	43.53%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.8629	86.29%
Skin irritation	-	0.7472	74.72%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8676	86.76%
Micronuclear	+	0.7974	79.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7429	74.29%
Acute Oral Toxicity (c)	III	0.7526	75.26%
Estrogen receptor binding	+	0.8614	86.14%
Androgen receptor binding	+	0.9454	94.54%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.8852	88.52%
Aromatase binding	+	0.5875	58.75%
PPAR gamma	+	0.7704	77.04%
Honey bee toxicity	-	0.8093	80.93%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9537	95.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.10%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.19%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.98%	94.80%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	93.19%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.99%	94.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	92.40%	80.96%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.70%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.69%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.55%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.59%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.16%	89.00%
CHEMBL3438	Q05513	Protein kinase C zeta	89.05%	88.48%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	88.96%	95.53%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.15%	90.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.84%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.51%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.57%	95.78%
CHEMBL240	Q12809	HERG	85.14%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.41%	85.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.90%	82.67%
CHEMBL4208	P20618	Proteasome component C5	81.44%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.93%	95.50%
CHEMBL4349	Q02083	N-acylsphingosine-amidohydrolase	80.77%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

• Andira surinamensis

Cross-Links

• PubChem: 163042234
• LOTUS: LTS0224796
• wikiData: Q105234325