Aspersclerotiorone A

Details

• Internal ID: e17daa7e-55af-4941-9f9b-267a2210455d
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R)-2-[(2Z)-2-(3-methoxy-5-oxofuran-2-ylidene)propyl]-2,4-dimethylfuran-3-one
• InChI: InChI=1S/C14H16O5/c1-8(12-10(17-4)5-11(15)19-12)6-14(3)13(16)9(2)7-18-14/h5,7H,6H2,1-4H3/b12-8-/t14-/m1/s1
• InChI Key: YPBGTCAQZMUIQD-ICDLMJIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₅
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9583	95.83%
Caco-2	+	0.8629	86.29%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8504	85.04%
OATP1B3 inhibitior	+	0.8970	89.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6718	67.18%
P-glycoprotein inhibitior	-	0.8686	86.86%
P-glycoprotein substrate	-	0.8272	82.72%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.9003	90.03%
CYP2C19 inhibition	-	0.8265	82.65%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.8357	83.57%
CYP2C8 inhibition	-	0.7363	73.63%
CYP inhibitory promiscuity	-	0.7824	78.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.3926	39.26%
Eye corrosion	-	0.9561	95.61%
Eye irritation	+	0.5372	53.72%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4557	45.57%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5455	54.55%
skin sensitisation	-	0.6456	64.56%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7066	70.66%
Acute Oral Toxicity (c)	III	0.5931	59.31%
Estrogen receptor binding	-	0.6423	64.23%
Androgen receptor binding	+	0.5628	56.28%
Thyroid receptor binding	-	0.6455	64.55%
Glucocorticoid receptor binding	-	0.5627	56.27%
Aromatase binding	-	0.5608	56.08%
PPAR gamma	-	0.6657	66.57%
Honey bee toxicity	-	0.8595	85.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7832	78.32%

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	98.01%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.95%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.85%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.73%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590802
• LOTUS: LTS0089176
• wikiData: Q105351626