Aspergivone B

Details

• Internal ID: 83646a97-2184-402c-807c-32d065226bf6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(2-hydroxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
• SMILES (Canonical): COC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=CC=C3O)OC)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=CC=C3O)OC)OC)OC
• InChI: InChI=1S/C19H18O7/c1-22-12-9-13(23-2)17(24-3)18-14(12)15(21)19(25-4)16(26-18)10-7-5-6-8-11(10)20/h5-9,20H,1-4H3
• InChI Key: YQZQRPHUUPJXOM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.20
• 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	+	0.9823	98.23%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7257	72.57%
P-glycoprotein inhibitior	+	0.8883	88.83%
P-glycoprotein substrate	-	0.8001	80.01%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.6650	66.50%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	+	0.6961	69.61%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5327	53.27%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4494	44.94%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8505	85.05%
Androgen receptor binding	+	0.7973	79.73%
Thyroid receptor binding	+	0.7113	71.13%
Glucocorticoid receptor binding	+	0.8014	80.14%
Aromatase binding	+	0.6085	60.85%
PPAR gamma	+	0.7373	73.73%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.8902	89.02%

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	98.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.99%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.55%	94.00%
CHEMBL2535	P11166	Glucose transporter	92.35%	98.75%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.91%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.70%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.17%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	82.57%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.29%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38363934
• LOTUS: LTS0093493
• wikiData: Q104201990