Maximaisoflavone E

Details

• Internal ID: 74de9b5b-5e40-4dd4-a8f7-43ec17eb2c51
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methoxychromen-4-one
• InChI: InChI=1S/C17H12O6/c1-20-17-12(18)4-3-10-15(19)11(7-21-16(10)17)9-2-5-13-14(6-9)23-8-22-13/h2-7,18H,8H2,1H3
• InChI Key: JNTVQHNRKNXQPA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₆
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.06338810 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 94413-09-9
• DTXSID40554375
• 3-(benzo[d][1,3]dioxol-5-yl)-7-hydroxy-8-methoxy-4H-chromen-4-one
• LMPK12050142
• 7-hydroxy-8-methoxy-3',4'-methylenedioxyisoflavone
• 3-(2H-1,3-Benzodioxol-5-yl)-7-hydroxy-8-methoxy-4H-1-benzopyran-4-one
• 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-8-methoxy-4H-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.7285	72.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7341	73.41%
P-glycoprotein inhibitior	-	0.5842	58.42%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	+	0.5582	55.82%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	+	0.8527	85.27%
CYP2C9 inhibition	+	0.8760	87.60%
CYP2C19 inhibition	+	0.8680	86.80%
CYP2D6 inhibition	+	0.6119	61.19%
CYP1A2 inhibition	-	0.5473	54.73%
CYP2C8 inhibition	-	0.5782	57.82%
CYP inhibitory promiscuity	+	0.8201	82.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4163	41.63%
Eye corrosion	-	0.9811	98.11%
Eye irritation	+	0.6460	64.60%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7741	77.41%
Micronuclear	+	0.8674	86.74%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5543	55.43%
Acute Oral Toxicity (c)	III	0.6682	66.82%
Estrogen receptor binding	+	0.9499	94.99%
Androgen receptor binding	+	0.8500	85.00%
Thyroid receptor binding	+	0.6240	62.40%
Glucocorticoid receptor binding	+	0.8708	87.08%
Aromatase binding	+	0.7164	71.64%
PPAR gamma	+	0.8113	81.13%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9082	90.82%

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	99.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.23%	96.77%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.05%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.79%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.27%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	92.39%	80.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.20%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.60%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.24%	80.96%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	89.89%	93.24%
CHEMBL3438	Q05513	Protein kinase C zeta	87.82%	88.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.56%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	86.45%	94.75%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.83%	82.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.43%	99.23%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.29%	85.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.74%	95.53%
CHEMBL2535	P11166	Glucose transporter	81.88%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.17%	95.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.44%	97.28%

Plants that contains it

• Tephrosia maxima

Cross-Links

• PubChem: 14018711
• LOTUS: LTS0172415
• wikiData: Q82435339