Aspergivone A

Details

• Internal ID: a5bbc487-6a84-457a-b16d-1a1e1e82cb20
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(3-chloro-2-hydroxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
• InChI: InChI=1S/C19H17ClO7/c1-23-11-8-12(24-2)17(25-3)18-13(11)15(22)19(26-4)16(27-18)9-6-5-7-10(20)14(9)21/h5-8,21H,1-4H3
• InChI Key: RFQPAYXTINOCFJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇ClO₇
• Molecular Weight: 392.80 g/mol
• Exact Mass: 392.0662806 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.8521	85.21%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5715	57.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8839	88.39%
P-glycoprotein inhibitior	+	0.8008	80.08%
P-glycoprotein substrate	-	0.7612	76.12%
CYP3A4 substrate	+	0.6048	60.48%
CYP2C9 substrate	-	0.8303	83.03%
CYP2D6 substrate	-	0.7896	78.96%
CYP3A4 inhibition	+	0.5420	54.20%
CYP2C9 inhibition	-	0.6150	61.50%
CYP2C19 inhibition	+	0.6619	66.19%
CYP2D6 inhibition	-	0.8513	85.13%
CYP1A2 inhibition	-	0.5922	59.22%
CYP2C8 inhibition	+	0.7273	72.73%
CYP inhibitory promiscuity	+	0.6898	68.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8568	85.68%
Carcinogenicity (trinary)	Danger	0.5005	50.05%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.6132	61.32%
Skin irritation	-	0.7116	71.16%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4836	48.36%
Micronuclear	+	0.7107	71.07%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9207	92.07%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.4296	42.96%
Estrogen receptor binding	+	0.8838	88.38%
Androgen receptor binding	+	0.6787	67.87%
Thyroid receptor binding	+	0.7543	75.43%
Glucocorticoid receptor binding	+	0.8406	84.06%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.8397	83.97%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6995	69.95%
Fish aquatic toxicity	+	0.9644	96.44%

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	98.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.08%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.16%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.99%	94.73%
CHEMBL2535	P11166	Glucose transporter	86.87%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.39%	94.42%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.05%	89.34%
CHEMBL3194	P02766	Transthyretin	83.96%	90.71%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.88%	94.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.55%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.67%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.63%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591587
• LOTUS: LTS0263178
• wikiData: Q104196554