Striatisporolide A

Details

• Internal ID: 985b479c-1de6-4e64-a667-8eb976353032
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
• InChI: InChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8H,3-6H2,1-2H3,(H,12,13)
• InChI Key: OIUPBOONLQPLQI-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• DTXSID501349450
• RefChem:932288
• DTXCID101778459
• 851278-60-9
• 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
• Compound NP-012315
• SCHEMBL18784040
• CHEBI:173349
• 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid
• AKOS040739097
• T130019
• 4-methyl-5-oxo-2-pentyl-2H-uran-3-carboxylic acid
• 4-Methyl-5-oxo-2-pentyl-2,5-dihydro-3-furancarboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9639	96.39%
Caco-2	+	0.7681	76.81%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7430	74.30%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9743	97.43%
P-glycoprotein inhibitior	-	0.9297	92.97%
P-glycoprotein substrate	-	0.9011	90.11%
CYP3A4 substrate	-	0.6257	62.57%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.9186	91.86%
CYP3A4 inhibition	-	0.6469	64.69%
CYP2C9 inhibition	-	0.8432	84.32%
CYP2C19 inhibition	-	0.7136	71.36%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	-	0.6397	63.97%
CYP2C8 inhibition	-	0.8977	89.77%
CYP inhibitory promiscuity	-	0.8183	81.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6263	62.63%
Eye corrosion	-	0.9647	96.47%
Eye irritation	+	0.7691	76.91%
Skin irritation	+	0.6301	63.01%
Skin corrosion	-	0.8393	83.93%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5738	57.38%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5920	59.20%
skin sensitisation	-	0.8154	81.54%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4632	46.32%
Acute Oral Toxicity (c)	III	0.5198	51.98%
Estrogen receptor binding	-	0.4778	47.78%
Androgen receptor binding	-	0.5965	59.65%
Thyroid receptor binding	-	0.6432	64.32%
Glucocorticoid receptor binding	-	0.5258	52.58%
Aromatase binding	-	0.8390	83.90%
PPAR gamma	+	0.5604	56.04%
Honey bee toxicity	-	0.9928	99.28%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5010	50.10%
Fish aquatic toxicity	+	0.9770	97.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.22%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	88.57%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.49%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.29%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.42%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.18%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45359437
• LOTUS: LTS0228730
• wikiData: Q77492121