Nemanifuranone E

Details

• Internal ID: e64f79ae-58ca-4400-92ce-40b11b9eb586
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5S)-3-hydroxy-5-[(2S)-1-(5-hydroxy-3-methyl-4-oxofuran-2-yl)propan-2-yl]-4-methyl-5-[(E)-prop-1-enyl]furan-2-one
• InChI: InChI=1S/C16H20O6/c1-5-6-16(10(4)13(18)15(20)22-16)8(2)7-11-9(3)12(17)14(19)21-11/h5-6,8,14,18-19H,7H2,1-4H3/b6-5+/t8-,14?,16+/m0/s1
• InChI Key: MCXSNMSGRSOVFR-DCYPPYALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9057	90.57%
Caco-2	+	0.7310	73.10%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6016	60.16%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8235	82.35%
OATP1B3 inhibitior	+	0.9140	91.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4650	46.50%
P-glycoprotein inhibitior	-	0.8430	84.30%
P-glycoprotein substrate	-	0.7702	77.02%
CYP3A4 substrate	+	0.5255	52.55%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.8606	86.06%
CYP2C19 inhibition	-	0.8541	85.41%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.8091	80.91%
CYP2C8 inhibition	-	0.8471	84.71%
CYP inhibitory promiscuity	-	0.8888	88.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Danger	0.4153	41.53%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.8795	87.95%
Skin irritation	-	0.5170	51.70%
Skin corrosion	-	0.8668	86.68%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6902	69.02%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7017	70.17%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5231	52.31%
Acute Oral Toxicity (c)	III	0.4953	49.53%
Estrogen receptor binding	+	0.6112	61.12%
Androgen receptor binding	+	0.5427	54.27%
Thyroid receptor binding	-	0.5207	52.07%
Glucocorticoid receptor binding	+	0.6371	63.71%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5786	57.86%
Honey bee toxicity	-	0.8542	85.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9046	90.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.74%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	82.84%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	82.75%	98.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.16%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590825
• LOTUS: LTS0067402
• wikiData: Q105161518