Pestalotiopyrone G

Details

• Internal ID: 08199b99-1460-483e-a851-a6c37e351beb
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(Z)-but-2-en-2-yl]-4-methoxypyran-2-one
• InChI: InChI=1S/C10H12O3/c1-4-7(2)9-5-8(12-3)6-10(11)13-9/h4-6H,1-3H3/b7-4-
• InChI Key: HOXZLCMLRLXRIN-DAXSKMNVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7884	78.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7878	78.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8905	89.05%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7091	70.91%
P-glycoprotein inhibitior	-	0.9439	94.39%
P-glycoprotein substrate	-	0.9712	97.12%
CYP3A4 substrate	-	0.6401	64.01%
CYP2C9 substrate	-	0.6657	66.57%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.8149	81.49%
CYP2C9 inhibition	-	0.9484	94.84%
CYP2C19 inhibition	+	0.6547	65.47%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	+	0.6079	60.79%
CYP2C8 inhibition	-	0.9122	91.22%
CYP inhibitory promiscuity	+	0.6406	64.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8077	80.77%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.7348	73.48%
Eye irritation	+	0.8639	86.39%
Skin irritation	+	0.5264	52.64%
Skin corrosion	-	0.9863	98.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6006	60.06%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.7690	76.90%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4948	49.48%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.7596	75.96%
Androgen receptor binding	+	0.6705	67.05%
Thyroid receptor binding	-	0.7628	76.28%
Glucocorticoid receptor binding	-	0.6431	64.31%
Aromatase binding	-	0.6718	67.18%
PPAR gamma	-	0.5922	59.22%
Honey bee toxicity	-	0.8085	80.85%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8344	83.44%

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	94.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.93%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.50%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.17%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.55%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.45%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.61%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.43%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 52920646
• LOTUS: LTS0145767
• wikiData: Q75057462