Antafumicin A

Details

• Internal ID: 6909f68d-309c-4c82-9a41-d45020e2e7ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (3S,5R)-5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one
• InChI: InChI=1S/C13H14O6/c1-6(14)7-3-4-8(15)11(12(7)16)9-5-10(18-2)13(17)19-9/h3-4,9-10,15-16H,5H2,1-2H3/t9-,10+/m1/s1
• InChI Key: FTMZAUPTWYKXKM-ZJUUUORDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8378	83.78%
Caco-2	-	0.5577	55.77%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7401	74.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8893	88.93%
P-glycoprotein inhibitior	-	0.9345	93.45%
P-glycoprotein substrate	-	0.7629	76.29%
CYP3A4 substrate	+	0.5148	51.48%
CYP2C9 substrate	+	0.6087	60.87%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.7826	78.26%
CYP2C9 inhibition	-	0.6647	66.47%
CYP2C19 inhibition	-	0.6069	60.69%
CYP2D6 inhibition	-	0.8245	82.45%
CYP1A2 inhibition	-	0.6422	64.22%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	-	0.5698	56.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9684	96.84%
Eye irritation	+	0.6790	67.90%
Skin irritation	-	0.7428	74.28%
Skin corrosion	-	0.9208	92.08%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6778	67.78%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8711	87.11%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4516	45.16%
Acute Oral Toxicity (c)	III	0.4761	47.61%
Estrogen receptor binding	+	0.6468	64.68%
Androgen receptor binding	+	0.6422	64.22%
Thyroid receptor binding	-	0.6922	69.22%
Glucocorticoid receptor binding	-	0.6101	61.01%
Aromatase binding	-	0.8743	87.43%
PPAR gamma	-	0.6494	64.94%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.8971	89.71%

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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.27%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.09%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.01%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.81%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.58%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.36%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.01%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101650939
• LOTUS: LTS0118877
• wikiData: Q105001157