Pestalasin E

Details

• Internal ID: a921b232-fec9-4b70-af4a-6eb33cd9f6bf
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins
• IUPAC Name: 6-hydroxy-3-(hydroxymethyl)-8-methoxychromen-2-one
• InChI: InChI=1S/C11H10O5/c1-15-9-4-8(13)3-6-2-7(5-12)11(14)16-10(6)9/h2-4,12-13H,5H2,1H3
• InChI Key: YANRQLWBCFNFLL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 6-hydroxy-3-(hydroxymethyl)-8-methoxychromen-2-one
• RefChem:171930
• CHEMBL593869
• CHEBI:204147

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9273	92.73%
Caco-2	+	0.6169	61.69%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9075	90.75%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7174	71.74%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.8994	89.94%
CYP3A4 substrate	-	0.5269	52.69%
CYP2C9 substrate	-	0.8212	82.12%
CYP2D6 substrate	-	0.8135	81.35%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.5749	57.49%
CYP2C19 inhibition	-	0.6270	62.70%
CYP2D6 inhibition	-	0.8946	89.46%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7258	72.58%
CYP inhibitory promiscuity	+	0.5962	59.62%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6863	68.63%
Eye corrosion	-	0.9649	96.49%
Eye irritation	+	0.9307	93.07%
Skin irritation	-	0.7320	73.20%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7484	74.84%
Micronuclear	+	0.6974	69.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9056	90.56%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5610	56.10%
Acute Oral Toxicity (c)	III	0.7872	78.72%
Estrogen receptor binding	+	0.6088	60.88%
Androgen receptor binding	+	0.6181	61.81%
Thyroid receptor binding	-	0.5157	51.57%
Glucocorticoid receptor binding	-	0.5632	56.32%
Aromatase binding	-	0.5327	53.27%
PPAR gamma	+	0.5282	52.82%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8020	80.20%

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	98.60%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.70%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.13%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.09%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.60%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.19%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.47%	96.95%
CHEMBL2535	P11166	Glucose transporter	80.30%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46227359
• LOTUS: LTS0001612
• wikiData: Q77384153