Aspergiside A

Details

• Internal ID: 25d6dc86-593b-49cc-9382-d7e9b652da7f
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: [5-[(E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
• InChI: InChI=1S/C19H20O5/c1-5-10(2)13-7-15(21)12(4)17(8-13)24-19(23)18-11(3)6-14(20)9-16(18)22/h5-9,20-22H,1-4H3/b10-5+
• InChI Key: OVJRTDOGXSNLMB-BJMVGYQFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL4869366

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.7933	79.33%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	-	0.5691	56.91%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.8497	84.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7381	73.81%
P-glycoprotein inhibitior	-	0.7154	71.54%
P-glycoprotein substrate	-	0.8620	86.20%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	0.6187	61.87%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.5943	59.43%
CYP2C9 inhibition	+	0.7043	70.43%
CYP2C19 inhibition	+	0.8427	84.27%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	+	0.7997	79.97%
CYP2C8 inhibition	+	0.6365	63.65%
CYP inhibitory promiscuity	+	0.8641	86.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7353	73.53%
Carcinogenicity (trinary)	Non-required	0.5590	55.90%
Eye corrosion	-	0.9925	99.25%
Eye irritation	+	0.7930	79.30%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6530	65.30%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6029	60.29%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5200	52.00%
Acute Oral Toxicity (c)	III	0.6023	60.23%
Estrogen receptor binding	+	0.8832	88.32%
Androgen receptor binding	+	0.5366	53.66%
Thyroid receptor binding	+	0.6955	69.55%
Glucocorticoid receptor binding	+	0.6445	64.45%
Aromatase binding	+	0.6971	69.71%
PPAR gamma	+	0.7011	70.11%
Honey bee toxicity	-	0.7861	78.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5867	58.67%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	93.50%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.28%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.85%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.81%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.87%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.62%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.88%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.59%	98.75%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.17%	94.42%
CHEMBL4208	P20618	Proteasome component C5	80.18%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.10%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590288
• LOTUS: LTS0236703
• wikiData: Q105200768