Acremonone F

Details

• Internal ID: 8e969f22-9558-4b4f-9c02-28eeabc9a668
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3,4-bis(hydroxymethyl)-5-methylisochromen-1-one
• InChI: InChI=1S/C12H12O6/c1-5-7(15)2-8(16)11-10(5)6(3-13)9(4-14)18-12(11)17/h2,13-16H,3-4H2,1H3
• InChI Key: NGCHFMXEFIIKAJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₆
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 6,8-dihydroxy-3,4-bis(hydroxymethyl)-5-methylisochromen-1-one
• RefChem:109369
• CHEBI:206904

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6517	65.17%
Caco-2	-	0.5659	56.59%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6411	64.11%
OATP2B1 inhibitior	-	0.5608	56.08%
OATP1B1 inhibitior	+	0.8369	83.69%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8909	89.09%
P-glycoprotein inhibitior	-	0.9310	93.10%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	-	0.5729	57.29%
CYP2C9 substrate	+	0.6440	64.40%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.7755	77.55%
CYP2C9 inhibition	-	0.7323	73.23%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	-	0.7481	74.81%
CYP2C8 inhibition	-	0.8761	87.61%
CYP inhibitory promiscuity	-	0.5084	50.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9918	99.18%
Eye irritation	+	0.8554	85.54%
Skin irritation	-	0.7890	78.90%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7256	72.56%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8598	85.98%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7885	78.85%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	-	0.7073	70.73%
Androgen receptor binding	+	0.6486	64.86%
Thyroid receptor binding	-	0.7470	74.70%
Glucocorticoid receptor binding	+	0.7709	77.09%
Aromatase binding	-	0.5927	59.27%
PPAR gamma	+	0.7035	70.35%
Honey bee toxicity	-	0.9603	96.03%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8679	86.79%

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	95.88%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.25%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.52%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.13%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.82%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.18%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.16%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.77%	93.99%
CHEMBL4208	P20618	Proteasome component C5	82.48%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.35%	96.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.48%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59053401
• LOTUS: LTS0263015
• wikiData: Q104172478