Pestalasin D

Details

• Internal ID: 1ce17ddd-0dee-44ce-b507-c6b0600899a9
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins
• IUPAC Name: 3-(2,3-dihydroxypropyl)-8-hydroxy-6-methoxychromen-2-one
• InChI: InChI=1S/C13H14O6/c1-18-10-4-7-2-8(3-9(15)6-14)13(17)19-12(7)11(16)5-10/h2,4-5,9,14-16H,3,6H2,1H3
• InChI Key: NPABHULWNOHBRC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL594792

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8979	89.79%
Caco-2	-	0.7281	72.81%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6645	66.45%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.8938	89.38%
CYP3A4 substrate	-	0.5358	53.58%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.9218	92.18%
CYP2C9 inhibition	-	0.9590	95.90%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.5948	59.48%
CYP2C8 inhibition	-	0.7806	78.06%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6914	69.14%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.6173	61.73%
Skin irritation	-	0.7942	79.42%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6655	66.55%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5842	58.42%
skin sensitisation	-	0.8890	88.90%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6842	68.42%
Acute Oral Toxicity (c)	III	0.7268	72.68%
Estrogen receptor binding	+	0.7118	71.18%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	-	0.6035	60.35%
Glucocorticoid receptor binding	+	0.6579	65.79%
Aromatase binding	+	0.7768	77.68%
PPAR gamma	+	0.7082	70.82%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.6457	64.57%

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	99.07%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.26%	99.15%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.76%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.65%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.50%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.98%	92.68%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.84%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.07%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.86%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.05%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.05%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227358
• LOTUS: LTS0153091
• wikiData: Q104179861