2-(2-Hydroxypropan-2-yl)-9-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one

Details

• Internal ID: 51951aef-3840-4ae9-8a7d-509d133d5f99
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-9-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one
• InChI: InChI=1S/C15H16O4/c1-8-5-4-6-10-12(8)13-9(14(16)18-10)7-11(19-13)15(2,3)17/h4-6,11,17H,7H2,1-3H3
• InChI Key: RDEATVPFQZWYRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6995	69.95%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.8859	88.59%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8449	84.49%
P-glycoprotein inhibitior	-	0.8643	86.43%
P-glycoprotein substrate	-	0.8512	85.12%
CYP3A4 substrate	+	0.5424	54.24%
CYP2C9 substrate	-	0.6273	62.73%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.9091	90.91%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.7658	76.58%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.6134	61.34%
CYP2C8 inhibition	-	0.8369	83.69%
CYP inhibitory promiscuity	-	0.9167	91.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4923	49.23%
Eye corrosion	-	0.9895	98.95%
Eye irritation	+	0.6901	69.01%
Skin irritation	-	0.7193	71.93%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6494	64.94%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.7677	76.77%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5923	59.23%
Acute Oral Toxicity (c)	III	0.5472	54.72%
Estrogen receptor binding	+	0.8025	80.25%
Androgen receptor binding	+	0.5250	52.50%
Thyroid receptor binding	-	0.6308	63.08%
Glucocorticoid receptor binding	+	0.6064	60.64%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8433	84.33%
Honey bee toxicity	-	0.9412	94.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9488	94.88%

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	95.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.83%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.17%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.91%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.37%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.90%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

• Bothriocline fusca

Cross-Links

• PubChem: 21670096
• LOTUS: LTS0075210
• wikiData: Q105234166