Aspergilate C

Details

• Internal ID: bbe55293-4a6c-40f1-adba-0696b0dd2a4d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl (2R,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate
• InChI: InChI=1S/C16H22O7/c1-5-23-16(20)13(22-4)8-12(21-3)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13+/m0/s1
• InChI Key: AYCQHRWRVMUNOZ-QWHCGFSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9134	91.34%
Caco-2	+	0.7395	73.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8604	86.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9017	90.17%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4897	48.97%
P-glycoprotein inhibitior	-	0.6895	68.95%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	-	0.5869	58.69%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.7243	72.43%
CYP2C9 inhibition	-	0.7015	70.15%
CYP2C19 inhibition	-	0.7073	70.73%
CYP2D6 inhibition	-	0.8377	83.77%
CYP1A2 inhibition	-	0.6048	60.48%
CYP2C8 inhibition	-	0.6121	61.21%
CYP inhibitory promiscuity	-	0.8743	87.43%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.8144	81.44%
Carcinogenicity (trinary)	Non-required	0.7749	77.49%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.6311	63.11%
Skin irritation	-	0.8234	82.34%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4595	45.95%
Micronuclear	-	0.6693	66.93%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7617	76.17%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6197	61.97%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.6409	64.09%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.6798	67.98%
Thyroid receptor binding	-	0.5954	59.54%
Glucocorticoid receptor binding	+	0.6318	63.18%
Aromatase binding	-	0.6719	67.19%
PPAR gamma	-	0.5650	56.50%
Honey bee toxicity	-	0.8962	89.62%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9634	96.34%

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	95.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.58%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.09%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.54%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.99%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	80.24%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684430
• LOTUS: LTS0027875
• wikiData: Q104920976