Aspergione F

Details

• Internal ID: 3323d538-e6d9-4960-98d9-8a58b52e4beb
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-hydroxy-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)O)C
• SMILES (Isomeric): CC1=C(OC2=C(C1=O)C=CC3=C2COC(C3)(C)O)C
• InChI: InChI=1S/C15H16O4/c1-8-9(2)19-14-11(13(8)16)5-4-10-6-15(3,17)18-7-12(10)14/h4-5,17H,6-7H2,1-3H3
• InChI Key: IZSUTXZRGHLNKV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• BS-1188

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.7769	77.69%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7475	74.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9074	90.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7189	71.89%
P-glycoprotein inhibitior	-	0.8775	87.75%
P-glycoprotein substrate	-	0.7528	75.28%
CYP3A4 substrate	+	0.5653	56.53%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.7804	78.04%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.8866	88.66%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	+	0.5370	53.70%
CYP2C8 inhibition	-	0.8807	88.07%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6608	66.08%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.5242	52.42%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6643	66.43%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8670	86.70%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5102	51.02%
Acute Oral Toxicity (c)	III	0.6022	60.22%
Estrogen receptor binding	+	0.6750	67.50%
Androgen receptor binding	+	0.6195	61.95%
Thyroid receptor binding	-	0.6561	65.61%
Glucocorticoid receptor binding	+	0.6201	62.01%
Aromatase binding	+	0.6334	63.34%
PPAR gamma	+	0.6707	67.07%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9844	98.44%

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	98.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.62%	93.99%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.10%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.99%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	88.08%	91.49%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.24%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.73%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.39%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11129041
• LOTUS: LTS0118426
• wikiData: Q75066916