Pestalotiopsin A

Details

• Internal ID: aa1cca63-33a7-4d3f-ad5e-34043026438f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2S,4E,6R,7R,9R,13R)-7,13-dihydroxy-6-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
• InChI: InChI=1S/C18H28O6/c1-9-6-12(22-5)15(20)14-11-8-17(3,4)18(11,24-16(14)21)13(7-9)23-10(2)19/h6,11-16,20-21H,7-8H2,1-5H3/b9-6+/t11-,12-,13+,14?,15+,16-,18-/m1/s1
• InChI Key: PCHMZVVQOYLBCH-MARDFQJPSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₆
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9293	92.93%
Caco-2	-	0.5521	55.21%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5355	53.55%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9131	91.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7627	76.27%
P-glycoprotein inhibitior	-	0.7715	77.15%
P-glycoprotein substrate	-	0.7126	71.26%
CYP3A4 substrate	+	0.6765	67.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.6653	66.53%
CYP2C9 inhibition	-	0.7234	72.34%
CYP2C19 inhibition	-	0.6678	66.78%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	-	0.6567	65.67%
CYP2C8 inhibition	-	0.6897	68.97%
CYP inhibitory promiscuity	-	0.7661	76.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4224	42.24%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.6888	68.88%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6935	69.35%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7445	74.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5134	51.34%
Acute Oral Toxicity (c)	III	0.3492	34.92%
Estrogen receptor binding	+	0.8305	83.05%
Androgen receptor binding	+	0.5950	59.50%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.6147	61.47%
Aromatase binding	+	0.5801	58.01%
PPAR gamma	+	0.6240	62.40%
Honey bee toxicity	-	0.7407	74.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8778	87.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.78%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.03%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.56%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.82%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.79%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10472425
• LOTUS: LTS0092697
• wikiData: Q77571689