Peneciraistin D

Details

• Internal ID: f01ce0bb-1e45-45f1-b362-063f2944ec77
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-[(4S)-4-hydroxy-2-oxopentyl]-7-methylisochromen-1-one
• InChI: InChI=1S/C15H16O6/c1-7(16)3-10(17)6-11-4-9-5-12(18)8(2)14(19)13(9)15(20)21-11/h4-5,7,16,18-19H,3,6H2,1-2H3/t7-/m0/s1
• InChI Key: FRRJJPVFCFYMPN-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7663	76.63%
Caco-2	+	0.6894	68.94%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6006	60.06%
OATP2B1 inhibitior	-	0.7044	70.44%
OATP1B1 inhibitior	+	0.8349	83.49%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7585	75.85%
P-glycoprotein inhibitior	-	0.9056	90.56%
P-glycoprotein substrate	-	0.8106	81.06%
CYP3A4 substrate	-	0.5134	51.34%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8536	85.36%
CYP3A4 inhibition	-	0.6164	61.64%
CYP2C9 inhibition	-	0.6458	64.58%
CYP2C19 inhibition	-	0.9417	94.17%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.8030	80.30%
CYP2C8 inhibition	-	0.8495	84.95%
CYP inhibitory promiscuity	-	0.8331	83.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6402	64.02%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.6904	69.04%
Skin irritation	-	0.7421	74.21%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7426	74.26%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7658	76.58%
Acute Oral Toxicity (c)	I	0.6527	65.27%
Estrogen receptor binding	+	0.5743	57.43%
Androgen receptor binding	+	0.7360	73.60%
Thyroid receptor binding	-	0.6887	68.87%
Glucocorticoid receptor binding	+	0.7565	75.65%
Aromatase binding	-	0.5361	53.61%
PPAR gamma	+	0.8277	82.77%
Honey bee toxicity	-	0.9481	94.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9621	96.21%

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	97.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.33%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.17%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.56%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.48%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.40%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.58%	97.21%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.17%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.20%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL4581	P52732	Kinesin-like protein 1	81.95%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101564887
• LOTUS: LTS0231768
• wikiData: Q105000393