Pestalotiopsone D

Details

• Internal ID: 9f36e094-5f99-4c14-886c-6406e65da5c0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 2-[7-hydroxy-2-(6-hydroxyheptyl)-4-oxochromen-5-yl]acetate
• InChI: InChI=1S/C19H24O6/c1-12(20)6-4-3-5-7-15-11-16(22)19-13(9-18(23)24-2)8-14(21)10-17(19)25-15/h8,10-12,20-21H,3-7,9H2,1-2H3
• InChI Key: FTZUVBRHOILKBH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• Pestalothiopsone D
• CHEMBL557290

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9384	93.84%
Caco-2	+	0.5851	58.51%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7565	75.65%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.8720	87.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5317	53.17%
P-glycoprotein inhibitior	-	0.6868	68.68%
P-glycoprotein substrate	-	0.5471	54.71%
CYP3A4 substrate	+	0.6173	61.73%
CYP2C9 substrate	+	0.6255	62.55%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.5266	52.66%
CYP2C9 inhibition	-	0.9068	90.68%
CYP2C19 inhibition	-	0.8060	80.60%
CYP2D6 inhibition	-	0.8552	85.52%
CYP1A2 inhibition	+	0.5847	58.47%
CYP2C8 inhibition	-	0.6530	65.30%
CYP inhibitory promiscuity	-	0.9137	91.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7523	75.23%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.8113	81.13%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8014	80.14%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5477	54.77%
skin sensitisation	-	0.9394	93.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5688	56.88%
Acute Oral Toxicity (c)	III	0.4290	42.90%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.7500	75.00%
Thyroid receptor binding	+	0.5198	51.98%
Glucocorticoid receptor binding	+	0.7757	77.57%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.8212	82.12%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9823	98.23%

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	99.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.11%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	95.08%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.05%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.07%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.85%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.33%	98.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.66%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42638461
• LOTUS: LTS0054373
• wikiData: Q77569043