5-[(5-Hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one

Details

• Internal ID: 8ccf92bc-cfbc-4ab3-956b-5d0c6e9bfcb9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-[(5-hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one
• InChI: InChI=1S/C18H16O5/c1-2-4-12-10-15(20)17-11(5-3-6-16(17)22-12)9-13-7-8-14(19)18(21)23-13/h3,5-8,10,19H,2,4,9H2,1H3
• InChI Key: PEXFARQLJXSALH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	-	0.7337	73.37%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7361	73.61%
OATP2B1 inhibitior	-	0.5772	57.72%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6273	62.73%
P-glycoprotein inhibitior	-	0.7156	71.56%
P-glycoprotein substrate	-	0.7171	71.71%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.6851	68.51%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.9312	93.12%
CYP2C9 inhibition	-	0.7360	73.60%
CYP2C19 inhibition	-	0.8550	85.50%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	+	0.5666	56.66%
CYP2C8 inhibition	-	0.5945	59.45%
CYP inhibitory promiscuity	-	0.9324	93.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5795	57.95%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8399	83.99%
Skin irritation	-	0.6907	69.07%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4656	46.56%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.8387	83.87%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6337	63.37%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.9192	91.92%
Androgen receptor binding	+	0.7748	77.48%
Thyroid receptor binding	-	0.6570	65.70%
Glucocorticoid receptor binding	+	0.8752	87.52%
Aromatase binding	+	0.6974	69.74%
PPAR gamma	+	0.8994	89.94%
Honey bee toxicity	-	0.8866	88.66%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5341	53.41%
Fish aquatic toxicity	+	0.9402	94.02%

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	99.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.53%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.67%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	83.36%	89.63%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.90%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.13%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.33%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105500
• LOTUS: LTS0002141
• wikiData: Q105207472