[2-Acetyloxy-2-methyl-1-(4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl)propyl] acetate

Details

• Internal ID: 4e79b57d-ed28-4b9e-89ff-d54701a1c792
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: [2-acetyloxy-2-methyl-1-(4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl)propyl] acetate
• InChI: InChI=1S/C25H24O7/c1-14(26)30-24(25(3,4)32-15(2)27)18-13-29-20-11-10-17-19(28)12-21(31-23(17)22(18)20)16-8-6-5-7-9-16/h5-12,18,24H,13H2,1-4H3
• InChI Key: ZSZZBDOVOVYPPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₇
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.15220310 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	-	0.6481	64.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7803	78.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9281	92.81%
OATP1B3 inhibitior	+	0.9071	90.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9721	97.21%
P-glycoprotein inhibitior	+	0.9211	92.11%
P-glycoprotein substrate	+	0.5260	52.60%
CYP3A4 substrate	+	0.6275	62.75%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	+	0.6157	61.57%
CYP2C9 inhibition	+	0.8455	84.55%
CYP2C19 inhibition	+	0.7909	79.09%
CYP2D6 inhibition	-	0.8741	87.41%
CYP1A2 inhibition	-	0.6160	61.60%
CYP2C8 inhibition	+	0.5061	50.61%
CYP inhibitory promiscuity	+	0.7129	71.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4667	46.67%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9193	91.93%
Skin irritation	-	0.8477	84.77%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7629	76.29%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6280	62.80%
skin sensitisation	-	0.7971	79.71%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8575	85.75%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.8807	88.07%
Androgen receptor binding	+	0.9074	90.74%
Thyroid receptor binding	+	0.5583	55.83%
Glucocorticoid receptor binding	+	0.8625	86.25%
Aromatase binding	-	0.5391	53.91%
PPAR gamma	+	0.6833	68.33%
Honey bee toxicity	-	0.7168	71.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9818	98.18%

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	99.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.92%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.23%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL5028	O14672	ADAM10	84.25%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.95%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.21%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.16%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.07%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74323643
• LOTUS: LTS0181944
• wikiData: Q105382817