Infectocaryone

Details

• Internal ID: 60dafd51-656e-4c87-9fed-9f1678abcd9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes
• IUPAC Name: methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate
• InChI: InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1
• InChI Key: HAXYQNFQUDHACW-LVJWOEPNSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate
• methyl 2-((1R,6Z)-6-((E)-1-hydroxy-3-phenylprop-2-enylidene)-5-oxocyclohex-3-en-1-yl)acetate
• RefChem:148263
• 371194-02-4
• CHEMBL1223794
• CHEBI:184790
• LMPK12120418

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8274	82.74%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8846	88.46%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7068	70.68%
P-glycoprotein inhibitior	-	0.7346	73.46%
P-glycoprotein substrate	-	0.7822	78.22%
CYP3A4 substrate	+	0.5194	51.94%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.9045	90.45%
CYP2C9 inhibition	-	0.7006	70.06%
CYP2C19 inhibition	+	0.5123	51.23%
CYP2D6 inhibition	-	0.7787	77.87%
CYP1A2 inhibition	-	0.6603	66.03%
CYP2C8 inhibition	+	0.5458	54.58%
CYP inhibitory promiscuity	-	0.5375	53.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6486	64.86%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.6928	69.28%
Skin irritation	-	0.6939	69.39%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7396	73.96%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.8286	82.86%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4602	46.02%
Acute Oral Toxicity (c)	III	0.4643	46.43%
Estrogen receptor binding	+	0.7299	72.99%
Androgen receptor binding	+	0.7958	79.58%
Thyroid receptor binding	-	0.6861	68.61%
Glucocorticoid receptor binding	+	0.5541	55.41%
Aromatase binding	+	0.7156	71.56%
PPAR gamma	-	0.5663	56.63%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9817	98.17%

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	97.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.90%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL4208	P20618	Proteasome component C5	88.83%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL5028	O14672	ADAM10	83.38%	97.50%

Plants that contains it

• Cryptocarya chinensis

Cross-Links

• PubChem: 10379922
• NPASS: NPC179411
• ChEMBL: CHEMBL1223794
• LOTUS: LTS0241782
• wikiData: Q105025128