[2-Hydroxy-2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propyl] acetate

Details

• Internal ID: ab035a29-1b6e-4595-8a9c-45465a3b540e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: [2-hydroxy-2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propyl] acetate
• InChI: InChI=1S/C16H16O6/c1-9(17)20-8-16(2,19)14-6-11-5-10-3-4-15(18)22-12(10)7-13(11)21-14/h3-5,7,14,19H,6,8H2,1-2H3
• InChI Key: MZOKXKVSVDATRK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₆
• Molecular Weight: 304.29 g/mol
• Exact Mass: 304.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	-	0.6826	68.26%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7881	78.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8954	89.54%
P-glycoprotein inhibitior	-	0.7391	73.91%
P-glycoprotein substrate	-	0.6807	68.07%
CYP3A4 substrate	+	0.5340	53.40%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.7730	77.30%
CYP2C9 inhibition	-	0.7643	76.43%
CYP2C19 inhibition	-	0.7804	78.04%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.7490	74.90%
CYP2C8 inhibition	-	0.7451	74.51%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5678	56.78%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8632	86.32%
Skin irritation	-	0.7971	79.71%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4449	44.49%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8176	81.76%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7300	73.00%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	+	0.7890	78.90%
Androgen receptor binding	+	0.5472	54.72%
Thyroid receptor binding	-	0.7146	71.46%
Glucocorticoid receptor binding	-	0.5558	55.58%
Aromatase binding	+	0.5751	57.51%
PPAR gamma	+	0.6433	64.33%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	97.45%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.39%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.18%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.48%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.40%	95.71%

Plants that contains it

• Dorstenia contrajerva
• Dorstenia excentrica

Cross-Links

• PubChem: 5248682
• LOTUS: LTS0141043
• wikiData: Q105175927