Pluridone

Details

• Internal ID: 9cfb7c2b-9c24-40d8-af47-c7c001d56d3a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: S-methyl (E)-3-phenacyloxyprop-2-enethioate
• SMILES (Canonical): CSC(=O)C=COCC(=O)C1=CC=CC=C1
• SMILES (Isomeric): CSC(=O)/C=C/OCC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C12H12O3S/c1-16-12(14)7-8-15-9-11(13)10-5-3-2-4-6-10/h2-8H,9H2,1H3/b8-7+
• InChI Key: WRFFQUBVIPIZSS-BQYQJAHWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃S
• Molecular Weight: 236.29 g/mol
• Exact Mass: 236.05071541 g/mol
• Topological Polar Surface Area (TPSA): 68.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 88640-29-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8339	83.39%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8477	84.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7403	74.03%
P-glycoprotein inhibitior	-	0.9743	97.43%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.6376	63.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	-	0.5779	57.79%
CYP2C19 inhibition	+	0.5813	58.13%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	+	0.7135	71.35%
CYP2C8 inhibition	-	0.6672	66.72%
CYP inhibitory promiscuity	+	0.6437	64.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6717	67.17%
Carcinogenicity (trinary)	Non-required	0.7078	70.78%
Eye corrosion	-	0.7029	70.29%
Eye irritation	+	0.8185	81.85%
Skin irritation	-	0.6087	60.87%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5736	57.36%
Micronuclear	-	0.6923	69.23%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7601	76.01%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.6724	67.24%
Acute Oral Toxicity (c)	III	0.5764	57.64%
Estrogen receptor binding	-	0.6947	69.47%
Androgen receptor binding	-	0.8437	84.37%
Thyroid receptor binding	-	0.7522	75.22%
Glucocorticoid receptor binding	-	0.9297	92.97%
Aromatase binding	-	0.5818	58.18%
PPAR gamma	-	0.7590	75.90%
Honey bee toxicity	-	0.8549	85.49%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8428	84.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.91%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.38%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.86%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.63%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.10%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.51%	81.11%
CHEMBL2581	P07339	Cathepsin D	81.29%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.50%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.10%	95.50%

Plants that contains it

• Aloe pluridens

Cross-Links

• PubChem: 6442199
• LOTUS: LTS0042575
• wikiData: Q105311200