4-Methoxy-6-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one

Details

• Internal ID: e374447f-3be2-4245-9204-101dff7bd4f0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
• IUPAC Name: 4-methoxy-6-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C17H16O4/c1-10(2)4-5-11-8-13-15(21-17(11)18)9-14-12(6-7-20-14)16(13)19-3/h4,6-9H,5H2,1-3H3
• InChI Key: YITFANBGOUYLGN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9441	94.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7252	72.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9173	91.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4737	47.37%
P-glycoprotein inhibitior	-	0.4508	45.08%
P-glycoprotein substrate	-	0.8132	81.32%
CYP3A4 substrate	-	0.5077	50.77%
CYP2C9 substrate	-	0.6607	66.07%
CYP2D6 substrate	-	0.8073	80.73%
CYP3A4 inhibition	+	0.6067	60.67%
CYP2C9 inhibition	+	0.6482	64.82%
CYP2C19 inhibition	+	0.9350	93.50%
CYP2D6 inhibition	-	0.6482	64.82%
CYP1A2 inhibition	+	0.8654	86.54%
CYP2C8 inhibition	-	0.8035	80.35%
CYP inhibitory promiscuity	+	0.9474	94.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4715	47.15%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.4874	48.74%
Skin irritation	-	0.7676	76.76%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8403	84.03%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7360	73.60%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8803	88.03%
Acute Oral Toxicity (c)	III	0.5028	50.28%
Estrogen receptor binding	+	0.7215	72.15%
Androgen receptor binding	+	0.7716	77.16%
Thyroid receptor binding	-	0.5086	50.86%
Glucocorticoid receptor binding	+	0.6188	61.88%
Aromatase binding	+	0.7999	79.99%
PPAR gamma	+	0.6496	64.96%
Honey bee toxicity	-	0.8248	82.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	98.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.11%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.70%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	88.11%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.77%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.10%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.34%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.68%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.43%	89.00%

Plants that contains it

• Dorstenia gigas

Cross-Links

• PubChem: 12044292
• LOTUS: LTS0237888
• wikiData: Q105349038