Vibralactone Z2

Details

• Internal ID: 7f41ac66-0691-46ec-8f55-9f1a6392ffaf
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-[[(3S,5R)-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-yl]methyl]-2H-furan-5-one
• InChI: InChI=1S/C12H16O5/c1-12(2,15)9-5-8(11(14)17-9)3-7-4-10(13)16-6-7/h4,8-9,15H,3,5-6H2,1-2H3/t8-,9+/m0/s1
• InChI Key: SHQPMLDXEVZSHP-DTWKUNHWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9722	97.22%
Caco-2	+	0.5207	52.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8746	87.46%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8364	83.64%
BSEP inhibitior	-	0.9009	90.09%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.7213	72.13%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9122	91.22%
CYP3A4 inhibition	-	0.9640	96.40%
CYP2C9 inhibition	-	0.8483	84.83%
CYP2C19 inhibition	-	0.9157	91.57%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8799	87.99%
CYP2C8 inhibition	-	0.8977	89.77%
CYP inhibitory promiscuity	-	0.9399	93.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6422	64.22%
Eye corrosion	-	0.9668	96.68%
Eye irritation	+	0.5556	55.56%
Skin irritation	-	0.7081	70.81%
Skin corrosion	-	0.8949	89.49%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5751	57.51%
Micronuclear	-	0.7126	71.26%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6432	64.32%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6197	61.97%
Acute Oral Toxicity (c)	III	0.6088	60.88%
Estrogen receptor binding	+	0.5263	52.63%
Androgen receptor binding	+	0.5340	53.40%
Thyroid receptor binding	-	0.6691	66.91%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6999	69.99%
PPAR gamma	-	0.6879	68.79%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9175	91.75%

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	95.53%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.91%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.48%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.32%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.89%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.22%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	80.74%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.38%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684362
• LOTUS: LTS0005588
• wikiData: Q105253157