Furopinnarin

Details

• Internal ID: fdf96c09-52e2-48ed-8f7e-ad0e355b53c3
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens
• IUPAC Name: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
• InChI Key: ZPLVEUIOSKJIDT-UHFFFAOYSA-N
• Popularity: 5 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): 4.01
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 23531-95-5
• 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
• 4-methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one
• SCHEMBL30365667
• DTXSID20946294
• CHEBI:192633
• 4-methoxy-9-(2-methylbut-3-en-2-yl)uro[3,2-g]chromen-7-one
• 4-Methoxy-9-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g][1]benzopyran-7-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.7563	75.63%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.8551	85.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6344	63.44%
P-glycoprotein inhibitior	-	0.6665	66.65%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6882	68.82%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	+	0.9172	91.72%
CYP2C9 inhibition	-	0.6698	66.98%
CYP2C19 inhibition	+	0.7322	73.22%
CYP2D6 inhibition	-	0.5471	54.71%
CYP1A2 inhibition	+	0.5436	54.36%
CYP2C8 inhibition	+	0.4718	47.18%
CYP inhibitory promiscuity	+	0.6831	68.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.5274	52.74%
Eye corrosion	-	0.9641	96.41%
Eye irritation	-	0.7280	72.80%
Skin irritation	-	0.7684	76.84%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3887	38.87%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.9125	91.25%
skin sensitisation	-	0.6816	68.16%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7764	77.64%
Acute Oral Toxicity (c)	III	0.3932	39.32%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.6545	65.45%
Thyroid receptor binding	+	0.5618	56.18%
Glucocorticoid receptor binding	+	0.7006	70.06%
Aromatase binding	+	0.8522	85.22%
PPAR gamma	+	0.7707	77.07%
Honey bee toxicity	-	0.7761	77.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.23%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	85.48%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.06%	93.31%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.13%	94.03%

Plants that contains it

• Dorstenia gigas
• Ruta pinnata

Cross-Links

• PubChem: 179399
• LOTUS: LTS0121677
• wikiData: Q82923856