Neovasifuranone B

Details

• Internal ID: 29e8bab5-3a6f-4504-b437-4a34d34a0f37
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methylfuran-3-one
• InChI: InChI=1S/C16H26O4/c1-6-10(3)14(18)11(4)8-16(5)15(19)12(9-17)13(7-2)20-16/h8,10,14,17-18H,6-7,9H2,1-5H3/b11-8+/t10-,14-,16-/m0/s1
• InChI Key: SMULVQLXQOAZLH-QKVBFUPUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

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	+	0.6314	63.14%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7057	70.57%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.6612	66.12%
OCT2 inhibitior	-	0.9064	90.64%
BSEP inhibitior	-	0.5230	52.30%
P-glycoprotein inhibitior	-	0.8372	83.72%
P-glycoprotein substrate	-	0.8054	80.54%
CYP3A4 substrate	-	0.5129	51.29%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.6746	67.46%
CYP2C9 inhibition	-	0.7910	79.10%
CYP2C19 inhibition	-	0.7505	75.05%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.7697	76.97%
CYP2C8 inhibition	-	0.8694	86.94%
CYP inhibitory promiscuity	-	0.6660	66.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4895	48.95%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9199	91.99%
Skin irritation	-	0.6879	68.79%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5840	58.40%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5853	58.53%
skin sensitisation	-	0.7979	79.79%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6861	68.61%
Acute Oral Toxicity (c)	III	0.6430	64.30%
Estrogen receptor binding	-	0.7422	74.22%
Androgen receptor binding	-	0.6528	65.28%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	-	0.4895	48.95%
Aromatase binding	-	0.5678	56.78%
PPAR gamma	+	0.5536	55.36%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8100	81.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.73%	85.14%
CHEMBL4072	P07858	Cathepsin B	85.13%	93.67%
CHEMBL1937	Q92769	Histone deacetylase 2	84.97%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	81.95%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.71%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10636637
• LOTUS: LTS0272374
• wikiData: Q105256170