5-Methoxy-8-(4-methoxy-6-oxopyran-2-yl)-1,7-diphenyl-2-oxabicyclo[4.2.0]oct-4-en-3-one

Details

• Internal ID: bb4393be-c03c-453b-ac36-b1c16aac8d55
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-1,7-diphenyl-2-oxabicyclo[4.2.0]oct-4-en-3-one
• InChI: InChI=1S/C26H22O6/c1-29-18-13-20(31-21(27)14-18)25-23(16-9-5-3-6-10-16)24-19(30-2)15-22(28)32-26(24,25)17-11-7-4-8-12-17/h3-15,23-25H,1-2H3
• InChI Key: DBHBMBNEFFRYOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂O₆
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.14163842 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 6
• 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	+	0.9883	98.83%
Caco-2	+	0.6299	62.99%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7370	73.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8178	81.78%
P-glycoprotein inhibitior	+	0.8537	85.37%
P-glycoprotein substrate	-	0.6724	67.24%
CYP3A4 substrate	+	0.5785	57.85%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	+	0.8528	85.28%
CYP2C9 inhibition	-	0.7308	73.08%
CYP2C19 inhibition	-	0.5725	57.25%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.7969	79.69%
CYP2C8 inhibition	+	0.5796	57.96%
CYP inhibitory promiscuity	+	0.6581	65.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Danger	0.6250	62.50%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.8855	88.55%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7512	75.12%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5201	52.01%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7145	71.45%
Acute Oral Toxicity (c)	III	0.5790	57.90%
Estrogen receptor binding	+	0.8629	86.29%
Androgen receptor binding	+	0.8239	82.39%
Thyroid receptor binding	+	0.6137	61.37%
Glucocorticoid receptor binding	+	0.7751	77.51%
Aromatase binding	+	0.6813	68.13%
PPAR gamma	+	0.7890	78.90%
Honey bee toxicity	-	0.8071	80.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	98.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.56%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.17%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.56%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.07%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.14%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.94%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

• Aniba firmula

Cross-Links

• PubChem: 163052611
• LOTUS: LTS0051361
• wikiData: Q104974390