Pestalotine A

Details

• Internal ID: adca5d77-8ab5-4236-b696-631d0746156f
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (3aS,6S,7aS)-6-[[(3aS,4R,7aS)-2-oxo-3,3a,4,7a-tetrahydrofuro[2,3-b]pyran-4-yl]oxy]-3,3a,6,7a-tetrahydrofuro[2,3-b]pyran-2-one
• InChI: InChI=1S/C14H14O7/c15-10-5-7-1-2-12(21-13(7)19-10)18-9-3-4-17-14-8(9)6-11(16)20-14/h1-4,7-9,12-14H,5-6H2/t7-,8+,9-,12+,13-,14+/m1/s1
• InChI Key: VNPXVJGFPXCSBE-SHLVKXSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₇
• Molecular Weight: 294.26 g/mol
• Exact Mass: 294.07395278 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.6056	60.56%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6698	66.98%
P-glycoprotein inhibitior	-	0.8166	81.66%
P-glycoprotein substrate	-	0.8997	89.97%
CYP3A4 substrate	+	0.5225	52.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	-	0.5174	51.74%
CYP2C9 inhibition	-	0.7111	71.11%
CYP2C19 inhibition	-	0.5362	53.62%
CYP2D6 inhibition	-	0.7182	71.82%
CYP1A2 inhibition	-	0.8016	80.16%
CYP2C8 inhibition	-	0.8089	80.89%
CYP inhibitory promiscuity	-	0.6856	68.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.3857	38.57%
Eye corrosion	-	0.7351	73.51%
Eye irritation	-	0.7356	73.56%
Skin irritation	-	0.5828	58.28%
Skin corrosion	-	0.8517	85.17%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5570	55.70%
Micronuclear	+	0.6301	63.01%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.7368	73.68%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7018	70.18%
Acute Oral Toxicity (c)	IV	0.4113	41.13%
Estrogen receptor binding	+	0.6288	62.88%
Androgen receptor binding	-	0.6676	66.76%
Thyroid receptor binding	-	0.6054	60.54%
Glucocorticoid receptor binding	-	0.5972	59.72%
Aromatase binding	-	0.4836	48.36%
PPAR gamma	-	0.5245	52.45%
Honey bee toxicity	-	0.7675	76.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7419	74.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.93%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.42%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584260
• LOTUS: LTS0042038
• wikiData: Q77309665