Vibralactone acetate

Details

• Internal ID: 9a2b6cdd-d75c-463e-9d61-833acb015088
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl acetate
• InChI: InChI=1S/C14H18O4/c1-9(2)4-5-14-7-11(8-17-10(3)15)6-12(14)18-13(14)16/h4,7,12H,5-6,8H2,1-3H3/t12-,14+/m0/s1
• InChI Key: JPFWXYHSHUIUDU-GXTWGEPZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL3900348

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.5211	52.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7307	73.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8803	88.03%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.7997	79.97%
CYP3A4 substrate	+	0.5393	53.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.9639	96.39%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.7473	74.73%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.7417	74.17%
CYP2C8 inhibition	-	0.8412	84.12%
CYP inhibitory promiscuity	-	0.9022	90.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5600	56.00%
Eye corrosion	-	0.9612	96.12%
Eye irritation	+	0.6714	67.14%
Skin irritation	-	0.6584	65.84%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4595	45.95%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7061	70.61%
skin sensitisation	-	0.6816	68.16%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.8546	85.46%
Acute Oral Toxicity (c)	III	0.4705	47.05%
Estrogen receptor binding	+	0.6277	62.77%
Androgen receptor binding	-	0.5729	57.29%
Thyroid receptor binding	-	0.6768	67.68%
Glucocorticoid receptor binding	+	0.5413	54.13%
Aromatase binding	-	0.5406	54.06%
PPAR gamma	-	0.7472	74.72%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9844	98.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.07%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.38%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.70%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.08%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102473703
• LOTUS: LTS0260027
• wikiData: Q77500408