Ifhbfwlmlspism-fkjilziqsa-

Details

• Internal ID: 9e4d1c55-ca3f-4b59-88c3-3c9706f3e718
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
• InChI: InChI=1S/C15H20O3/c1-7-9(2)8-10(3)13-11(4)14(17-6)12(5)15(16)18-13/h7-8H,1-6H3/b9-7-,10-8+
• InChI Key: IFHBFWLMLSPISM-FKJILZIQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL475572
• IFHBFWLMLSPISM-FKJILZIQSA-
• InChI=1/C15H20O3/c1-7-9(2)8-10(3)13-11(4)14(17-6)12(5)15(16)18-13/h7-8H,1-6H3/b9-7-,10-8+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8450	84.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8035	80.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9832	98.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4661	46.61%
P-glycoprotein inhibitior	-	0.7006	70.06%
P-glycoprotein substrate	-	0.9364	93.64%
CYP3A4 substrate	-	0.5274	52.74%
CYP2C9 substrate	-	0.6657	66.57%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.8922	89.22%
CYP2C9 inhibition	-	0.9396	93.96%
CYP2C19 inhibition	+	0.7648	76.48%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	+	0.6803	68.03%
CYP2C8 inhibition	-	0.9318	93.18%
CYP inhibitory promiscuity	+	0.7629	76.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8358	83.58%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.8119	81.19%
Eye irritation	-	0.6328	63.28%
Skin irritation	-	0.5334	53.34%
Skin corrosion	-	0.9862	98.62%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4056	40.56%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8088	80.88%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5539	55.39%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.5429	54.29%
Androgen receptor binding	-	0.6176	61.76%
Thyroid receptor binding	-	0.5424	54.24%
Glucocorticoid receptor binding	+	0.5817	58.17%
Aromatase binding	+	0.7228	72.28%
PPAR gamma	+	0.6482	64.82%
Honey bee toxicity	-	0.8879	88.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9286	92.86%

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	93.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.54%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	84.41%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.55%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11368654
• LOTUS: LTS0000551
• wikiData: Q105112151