Acremonone B

Details

• Internal ID: cf9ac044-c00b-4a1f-96e6-6744e8f35a10
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 4-acetyl-4,8-dihydroxy-6-methoxy-5-methyl-3H-isochromen-1-one
• InChI: InChI=1S/C13H14O6/c1-6-9(18-3)4-8(15)10-11(6)13(17,7(2)14)5-19-12(10)16/h4,15,17H,5H2,1-3H3
• InChI Key: VVIPRHLOSFFLHI-UHFFFAOYSA-N
• Popularity: 2 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: 1.00
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9587	95.87%
Caco-2	+	0.5276	52.76%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6162	61.62%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8465	84.65%
P-glycoprotein inhibitior	-	0.8973	89.73%
P-glycoprotein substrate	-	0.7965	79.65%
CYP3A4 substrate	+	0.5640	56.40%
CYP2C9 substrate	+	0.6020	60.20%
CYP2D6 substrate	-	0.8611	86.11%
CYP3A4 inhibition	-	0.9159	91.59%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.9531	95.31%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	+	0.5372	53.72%
CYP2C8 inhibition	-	0.7617	76.17%
CYP inhibitory promiscuity	-	0.9463	94.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.8196	81.96%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8592	85.92%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6728	67.28%
Acute Oral Toxicity (c)	III	0.5783	57.83%
Estrogen receptor binding	+	0.5428	54.28%
Androgen receptor binding	+	0.5559	55.59%
Thyroid receptor binding	-	0.7619	76.19%
Glucocorticoid receptor binding	-	0.5221	52.21%
Aromatase binding	-	0.6337	63.37%
PPAR gamma	-	0.5091	50.91%
Honey bee toxicity	-	0.8839	88.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8172	81.72%

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	98.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL2535	P11166	Glucose transporter	88.04%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.82%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.51%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.81%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.56%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.42%	93.99%
CHEMBL4208	P20618	Proteasome component C5	81.65%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.26%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59053259
• LOTUS: LTS0224041
• wikiData: Q77506207