Azanigerone F

Details

• Internal ID: 184f9e33-ac6b-4885-9cda-d1b695720892
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: [3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] acetate
• InChI: InChI=1S/C15H16O6/c1-8(16)4-11-5-10-6-13(18)15(3,21-9(2)17)14(19)12(10)7-20-11/h5-8,16H,4H2,1-3H3
• InChI Key: BVMZQOLNAJZMBO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:133857
• 3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-7-yl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.6337	63.37%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8055	80.55%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6450	64.50%
P-glycoprotein inhibitior	-	0.8784	87.84%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	+	0.5563	55.63%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.6086	60.86%
CYP2C9 inhibition	-	0.9401	94.01%
CYP2C19 inhibition	-	0.9215	92.15%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.9326	93.26%
CYP2C8 inhibition	-	0.7316	73.16%
CYP inhibitory promiscuity	-	0.8963	89.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4481	44.81%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8698	86.98%
Skin irritation	-	0.5407	54.07%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8048	80.48%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5484	54.84%
skin sensitisation	-	0.7180	71.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5251	52.51%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	+	0.6217	62.17%
Androgen receptor binding	+	0.6061	60.61%
Thyroid receptor binding	-	0.7239	72.39%
Glucocorticoid receptor binding	-	0.5368	53.68%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.5819	58.19%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7450	74.50%
Fish aquatic toxicity	+	0.8791	87.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.60%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.23%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.38%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122198274
• LOTUS: LTS0110912
• wikiData: Q77564659