Pestalotiopsin J

Details

• Internal ID: a78ceeb1-7988-48dc-a2c0-0884c265480e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2S,4E,6R,7R,8S,9R,13R)-7-hydroxy-6,13-dimethoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
• InChI: InChI=1S/C19H30O6/c1-10-7-13(22-5)16(21)15-12-9-18(3,4)19(12,25-17(15)23-6)14(8-10)24-11(2)20/h7,12-17,21H,8-9H2,1-6H3/b10-7+/t12-,13-,14+,15+,16+,17-,19-/m1/s1
• InChI Key: XMUCKWGYMWWWKP-HLHYQNRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.20423867 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	+	0.5846	58.46%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5900	59.00%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8682	86.82%
OATP1B3 inhibitior	+	0.8856	88.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6495	64.95%
P-glycoprotein inhibitior	-	0.6367	63.67%
P-glycoprotein substrate	-	0.7105	71.05%
CYP3A4 substrate	+	0.6745	67.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.6657	66.57%
CYP2C9 inhibition	-	0.7596	75.96%
CYP2C19 inhibition	-	0.6491	64.91%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.6361	63.61%
CYP2C8 inhibition	-	0.6847	68.47%
CYP inhibitory promiscuity	-	0.8568	85.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4093	40.93%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.8560	85.60%
Skin irritation	-	0.6822	68.22%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6775	67.75%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7137	71.37%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4634	46.34%
Acute Oral Toxicity (c)	II	0.3641	36.41%
Estrogen receptor binding	+	0.8484	84.84%
Androgen receptor binding	+	0.6091	60.91%
Thyroid receptor binding	+	0.5697	56.97%
Glucocorticoid receptor binding	+	0.6438	64.38%
Aromatase binding	+	0.5656	56.56%
PPAR gamma	+	0.6519	65.19%
Honey bee toxicity	-	0.7558	75.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8911	89.11%

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	99.10%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.25%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.88%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.93%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.00%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.92%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.40%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682245
• LOTUS: LTS0019948
• wikiData: Q105331425