8-(2-Hydroxypropan-2-yl)-5-methoxy-8,9-dihydrofuro[2,3-h]chromen-2-one

Details

• Internal ID: d0123fc8-12cd-4f59-bc9f-c1bb83a7d8b7
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 8-(2-hydroxypropan-2-yl)-5-methoxy-8,9-dihydrofuro[2,3-h]chromen-2-one
• InChI: InChI=1S/C15H16O5/c1-15(2,17)12-6-9-11(19-12)7-10(18-3)8-4-5-13(16)20-14(8)9/h4-5,7,12,17H,6H2,1-3H3
• InChI Key: MDDKIDGITDCVTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.4892	48.92%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7532	75.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9519	95.19%
OATP1B3 inhibitior	+	0.8611	86.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7531	75.31%
P-glycoprotein inhibitior	-	0.7752	77.52%
P-glycoprotein substrate	-	0.7880	78.80%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	-	0.6506	65.06%
CYP2D6 substrate	-	0.8062	80.62%
CYP3A4 inhibition	-	0.8140	81.40%
CYP2C9 inhibition	-	0.8622	86.22%
CYP2C19 inhibition	-	0.6460	64.60%
CYP2D6 inhibition	-	0.7426	74.26%
CYP1A2 inhibition	-	0.6698	66.98%
CYP2C8 inhibition	-	0.6682	66.82%
CYP inhibitory promiscuity	-	0.8646	86.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4240	42.40%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.6423	64.23%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4647	46.47%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8199	81.99%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8042	80.42%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	+	0.8235	82.35%
Androgen receptor binding	+	0.6120	61.20%
Thyroid receptor binding	-	0.5435	54.35%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	+	0.7196	71.96%
PPAR gamma	+	0.8280	82.80%
Honey bee toxicity	-	0.8626	86.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6151	61.51%
Fish aquatic toxicity	+	0.9163	91.63%

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	98.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.11%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.47%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.95%	92.62%
CHEMBL2535	P11166	Glucose transporter	87.79%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.28%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.11%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.75%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.60%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.00%	89.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.99%	96.86%
CHEMBL1871	P10275	Androgen Receptor	81.49%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73809329
• LOTUS: LTS0273769
• wikiData: Q105161608