Aspersclerotiorone G

Details

• Internal ID: 35190e37-6230-449a-988e-86f387856726
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5-hydroxy-5-(1-methoxyethenyl)-4-methylfuran-2-one
• SMILES (Canonical): CC1=CC(=O)OC1(C(=C)OC)O
• SMILES (Isomeric): CC1=CC(=O)OC1(C(=C)OC)O
• InChI: InChI=1S/C8H10O4/c1-5-4-7(9)12-8(5,10)6(2)11-3/h4,10H,2H2,1,3H3
• InChI Key: PTCKHEQLOSBMGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₄
• Molecular Weight: 170.16 g/mol
• Exact Mass: 170.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9214	92.14%
Caco-2	+	0.6446	64.46%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6994	69.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9209	92.09%
P-glycoprotein inhibitior	-	0.9443	94.43%
P-glycoprotein substrate	-	0.9558	95.58%
CYP3A4 substrate	-	0.5366	53.66%
CYP2C9 substrate	+	0.5820	58.20%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9506	95.06%
CYP2C19 inhibition	-	0.7333	73.33%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.8099	80.99%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.7768	77.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.4992	49.92%
Eye corrosion	-	0.8421	84.21%
Eye irritation	+	0.8273	82.73%
Skin irritation	-	0.6473	64.73%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6958	69.58%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5444	54.44%
skin sensitisation	-	0.6849	68.49%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.3702	37.02%
Estrogen receptor binding	-	0.7883	78.83%
Androgen receptor binding	-	0.6945	69.45%
Thyroid receptor binding	-	0.7183	71.83%
Glucocorticoid receptor binding	-	0.8326	83.26%
Aromatase binding	-	0.8422	84.22%
PPAR gamma	-	0.8515	85.15%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8113	81.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.77%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.13%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590808
• LOTUS: LTS0268394
• wikiData: Q104195399