Maxima isoflavone C

Details

• Internal ID: 4006285d-6063-4ad7-ae08-c531159776fc
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-(3-methylbut-2-enoxy)chromen-4-one
• InChI: InChI=1S/C22H20O6/c1-13(2)6-7-25-14-4-5-15-19(8-14)26-11-17(22(15)23)16-9-20-21(28-12-27-20)10-18(16)24-3/h4-6,8-11H,7,12H2,1-3H3
• InChI Key: HIMSTRVEHVBQCS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.12598835 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 10489-51-7
• Maximaisoflavone C
• W2V5S8JT1B
• NSC382027
• UNII-W2V5S8JT1B
• NSC 382027
• NSC-382027
• 3-(6-Methoxy-1,3-benzodioxol-5-yl)-7-((3-methyl-2-butenyl)oxy)-4H-chromen-4-one
• MAXIMA SUBSTANCE C
• 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-(3-methylbut-2-enoxy)chromen-4-one
• CHEMBL1966368
• DTXSID90146805
• LMPK12050068
• NCI60_003637
• 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one
• 3-(6-Methoxybenzo[d][1,3]dioxol-5-yl)-7-((3-methylbut-2-en-1-yl)oxy)-4H-chromen-4-one
• ISOFLAVONE, 2'-METHOXY-7-((3-METHYL-2-BUTENYL)OXY)-4',5'-(METHYLENEDIOXY)-
• 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTEN-1-YL)OXY)-4H-1-BENZOPYRAN-4-ONE
• 4H-1-BENZOPYRAN-4-ONE, 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTEN-1-YL)OXY)-
• 4H-1-BENZOPYRAN-4-ONE, 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTENYL)OXY)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7942	79.42%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7524	75.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9683	96.83%
P-glycoprotein inhibitior	+	0.9606	96.06%
P-glycoprotein substrate	-	0.7650	76.50%
CYP3A4 substrate	+	0.6279	62.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	+	0.8694	86.94%
CYP2C9 inhibition	+	0.7779	77.79%
CYP2C19 inhibition	+	0.9635	96.35%
CYP2D6 inhibition	-	0.6243	62.43%
CYP1A2 inhibition	+	0.5326	53.26%
CYP2C8 inhibition	-	0.6153	61.53%
CYP inhibitory promiscuity	+	0.9594	95.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.7441	74.41%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7250	72.50%
Micronuclear	+	0.5474	54.74%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6826	68.26%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6705	67.05%
Acute Oral Toxicity (c)	III	0.6312	63.12%
Estrogen receptor binding	+	0.9120	91.20%
Androgen receptor binding	+	0.8250	82.50%
Thyroid receptor binding	+	0.6924	69.24%
Glucocorticoid receptor binding	+	0.8753	87.53%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	+	0.8444	84.44%
Honey bee toxicity	-	0.8243	82.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	99.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.58%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.46%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.23%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.14%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.72%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.28%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.19%	94.00%
CHEMBL4208	P20618	Proteasome component C5	91.93%	90.00%
CHEMBL2535	P11166	Glucose transporter	91.57%	98.75%
CHEMBL240	Q12809	HERG	91.57%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.97%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.84%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.44%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.74%	96.09%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.90%	92.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.83%	89.62%

Plants that contains it

• Tephrosia maxima

Cross-Links

• PubChem: 343080
• LOTUS: LTS0019653
• wikiData: Q83011688