aspergione E

Details

• Internal ID: d17246f2-86ee-4e4b-868a-0736cf67e644
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-methoxy-2,3,8-trimethyl-7,10-dihydropyrano[4,3-h]chromen-4-one
• SMILES (Canonical): CC1=C(OC2=C(C1=O)C=CC3=C2COC(C3)(C)OC)C
• SMILES (Isomeric): CC1=C(OC2=C(C1=O)C=CC3=C2COC(C3)(C)OC)C
• InChI: InChI=1S/C16H18O4/c1-9-10(2)20-15-12(14(9)17)6-5-11-7-16(3,18-4)19-8-13(11)15/h5-6H,7-8H2,1-4H3
• InChI Key: DAPPTUOQTOLWOO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL453547

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	+	0.8397	83.97%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6909	69.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6055	60.55%
P-glycoprotein inhibitior	-	0.7873	78.73%
P-glycoprotein substrate	-	0.6925	69.25%
CYP3A4 substrate	+	0.6233	62.33%
CYP2C9 substrate	-	0.6200	62.00%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	-	0.5823	58.23%
CYP2C9 inhibition	-	0.8508	85.08%
CYP2C19 inhibition	-	0.6459	64.59%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	+	0.7163	71.63%
CYP2C8 inhibition	-	0.7529	75.29%
CYP inhibitory promiscuity	-	0.7709	77.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6389	63.89%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.6056	60.56%
Skin irritation	-	0.8217	82.17%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6267	62.67%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6659	66.59%
Acute Oral Toxicity (c)	III	0.5977	59.77%
Estrogen receptor binding	+	0.6914	69.14%
Androgen receptor binding	+	0.6090	60.90%
Thyroid receptor binding	-	0.5667	56.67%
Glucocorticoid receptor binding	+	0.7719	77.19%
Aromatase binding	+	0.6705	67.05%
PPAR gamma	+	0.7094	70.94%
Honey bee toxicity	-	0.7995	79.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	98.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.54%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.35%	93.99%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.76%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.94%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.70%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	83.50%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.19%	96.39%
CHEMBL2039	P27338	Monoamine oxidase B	80.85%	92.51%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.34%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11129496
• LOTUS: LTS0204499
• wikiData: Q75066769