Vibralactone Y

Details

• Internal ID: 63b4fe13-9dd7-437f-9d4a-be117419bd51
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one
• InChI: InChI=1S/C12H20O3/c1-9(2)3-4-11-7-10(5-6-13)8-15-12(11)14/h3,10-11,13H,4-8H2,1-2H3/t10-,11+/m1/s1
• InChI Key: MNEILUOMSXRVCB-MNOVXSKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9639	96.39%
Caco-2	+	0.6548	65.48%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8369	83.69%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9474	94.74%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.8255	82.55%
CYP3A4 substrate	-	0.5229	52.29%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.9156	91.56%
CYP2C9 inhibition	-	0.9260	92.60%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8769	87.69%
CYP1A2 inhibition	-	0.8441	84.41%
CYP2C8 inhibition	-	0.9573	95.73%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.7337	73.37%
Eye corrosion	-	0.9307	93.07%
Eye irritation	+	0.8169	81.69%
Skin irritation	-	0.6777	67.77%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5068	50.68%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6614	66.14%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.7321	73.21%
Estrogen receptor binding	-	0.7003	70.03%
Androgen receptor binding	-	0.6360	63.60%
Thyroid receptor binding	-	0.7792	77.92%
Glucocorticoid receptor binding	-	0.6478	64.78%
Aromatase binding	-	0.7964	79.64%
PPAR gamma	-	0.8025	80.25%
Honey bee toxicity	-	0.8560	85.60%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8397	83.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.41%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.03%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.39%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.89%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.43%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.23%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684360
• LOTUS: LTS0017976
• wikiData: Q105168314