Vibralactone M

Details

• Internal ID: 971fa15b-f9e4-4a4a-977e-f5ab33c60f09
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 5-methyl-2-[(2-oxooxolan-3-ylidene)methyl]hex-4-enoate
• SMILES (Canonical): CCOC(=O)C(CC=C(C)C)C=C1CCOC1=O
• SMILES (Isomeric): CCOC(=O)C(CC=C(C)C)C=C1CCOC1=O
• InChI: InChI=1S/C14H20O4/c1-4-17-13(15)11(6-5-10(2)3)9-12-7-8-18-14(12)16/h5,9,11H,4,6-8H2,1-3H3
• InChI Key: JUPGIOWHUSVEEB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• RefChem:934016
• ethyl 5-methyl-2-((2-oxooxolan-3-ylidene)methyl)hex-4-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.7641	76.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7567	75.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6773	67.73%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.9619	96.19%
CYP3A4 substrate	+	0.5098	50.98%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.9143	91.43%
CYP3A4 inhibition	-	0.9417	94.17%
CYP2C9 inhibition	-	0.7792	77.92%
CYP2C19 inhibition	-	0.6722	67.22%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.5944	59.44%
CYP2C8 inhibition	-	0.9176	91.76%
CYP inhibitory promiscuity	-	0.7714	77.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9263	92.63%
Eye irritation	+	0.8994	89.94%
Skin irritation	-	0.6805	68.05%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4381	43.81%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.7306	73.06%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6450	64.50%
Acute Oral Toxicity (c)	III	0.7104	71.04%
Estrogen receptor binding	-	0.5413	54.13%
Androgen receptor binding	-	0.6280	62.80%
Thyroid receptor binding	-	0.7804	78.04%
Glucocorticoid receptor binding	-	0.5466	54.66%
Aromatase binding	-	0.5482	54.82%
PPAR gamma	-	0.6601	66.01%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9758	97.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.25%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.89%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.06%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.50%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584560
• LOTUS: LTS0151271
• wikiData: Q77371477