4,5-Dimethoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one

Details

• Internal ID: 5f109514-4a15-4df2-a397-d5c1b79c9818
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 4,5-dimethoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one
• InChI: InChI=1S/C28H30O6/c1-16(2)8-13-19-23-20(14-15-28(3,4)34-23)25-22(24(19)31-6)26(32-7)21(27(29)33-25)17-9-11-18(30-5)12-10-17/h8-12,14-15H,13H2,1-7H3
• InChI Key: PUMXKLYVALJKOZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₆
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.20423867 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.18
• 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	+	0.9935	99.35%
Caco-2	+	0.7224	72.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7281	72.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3720	37.20%
OATP1B3 inhibitior	-	0.2442	24.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9746	97.46%
P-glycoprotein inhibitior	+	0.9293	92.93%
P-glycoprotein substrate	-	0.6796	67.96%
CYP3A4 substrate	+	0.6477	64.77%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8225	82.25%
CYP3A4 inhibition	-	0.5166	51.66%
CYP2C9 inhibition	+	0.6220	62.20%
CYP2C19 inhibition	+	0.8689	86.89%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	-	0.5376	53.76%
CYP2C8 inhibition	+	0.7217	72.17%
CYP inhibitory promiscuity	+	0.8759	87.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5252	52.52%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.6527	65.27%
Skin irritation	-	0.7692	76.92%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	+	0.5336	53.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.8518	85.18%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7869	78.69%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5726	57.26%
Acute Oral Toxicity (c)	III	0.7227	72.27%
Estrogen receptor binding	+	0.9185	91.85%
Androgen receptor binding	+	0.8064	80.64%
Thyroid receptor binding	+	0.6990	69.90%
Glucocorticoid receptor binding	+	0.8365	83.65%
Aromatase binding	+	0.6646	66.46%
PPAR gamma	+	0.8214	82.14%
Honey bee toxicity	-	0.7586	75.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	99.58%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.21%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.41%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.86%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.83%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.11%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.11%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.69%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	86.14%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.54%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.11%	97.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.97%	95.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.89%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.04%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.48%	96.67%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.28%	80.96%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.72%	91.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.40%	92.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.14%	92.68%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.12%	80.00%

Plants that contains it

• Deguelia scandens

Cross-Links

• PubChem: 21676221
• LOTUS: LTS0009421
• wikiData: Q105215160