Pestalasin C

Details

• Internal ID: 0da9debe-dc53-4c88-981e-1b7c8b37a38c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(2,3-dihydroxypropyl)-6,8-dimethoxychromen-2-one
• InChI: InChI=1S/C14H16O6/c1-18-11-5-8-3-9(4-10(16)7-15)14(17)20-13(8)12(6-11)19-2/h3,5-6,10,15-16H,4,7H2,1-2H3
• InChI Key: RPZDSVSPOBWCOC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₆
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL610182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8873	88.73%
Caco-2	-	0.5972	59.72%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6283	62.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9066	90.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4817	48.17%
P-glycoprotein inhibitior	-	0.8589	85.89%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	-	0.5437	54.37%
CYP2C9 substrate	-	0.8141	81.41%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.9589	95.89%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	-	0.5649	56.49%
CYP2C8 inhibition	-	0.8244	82.44%
CYP inhibitory promiscuity	-	0.8953	89.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7324	73.24%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.6671	66.71%
Skin irritation	-	0.8175	81.75%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5595	55.95%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6792	67.92%
Acute Oral Toxicity (c)	III	0.6923	69.23%
Estrogen receptor binding	+	0.8549	85.49%
Androgen receptor binding	+	0.6143	61.43%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6481	64.81%
Aromatase binding	+	0.7486	74.86%
PPAR gamma	+	0.5785	57.85%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.6948	69.48%

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	96.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.79%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.70%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.38%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.30%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.53%	92.62%
CHEMBL1255126	O15151	Protein Mdm4	85.40%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.90%	99.15%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.36%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227357
• LOTUS: LTS0264705
• wikiData: Q77504181