Vibralactone J

Details

• Internal ID: b4968ee1-2b9b-402c-b9fb-2245db4226b1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoic acid
• SMILES (Canonical): CC(=CCC(CC1=CC(=O)OC1)C(=O)O)C
• SMILES (Isomeric): CC(=CCC(CC1=CC(=O)OC1)C(=O)O)C
• InChI: InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15)
• InChI Key: XXPVXRYPOYQVHN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.7249	72.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7808	78.08%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8183	81.83%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.8908	89.08%
CYP3A4 substrate	-	0.6087	60.87%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9207	92.07%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.7444	74.44%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.7739	77.39%
CYP2C8 inhibition	-	0.9670	96.70%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8635	86.35%
Carcinogenicity (trinary)	Non-required	0.7339	73.39%
Eye corrosion	-	0.8502	85.02%
Eye irritation	+	0.9374	93.74%
Skin irritation	-	0.5966	59.66%
Skin corrosion	-	0.8140	81.40%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6599	65.99%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.6674	66.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5740	57.40%
Acute Oral Toxicity (c)	III	0.6622	66.22%
Estrogen receptor binding	-	0.7957	79.57%
Androgen receptor binding	-	0.5133	51.33%
Thyroid receptor binding	-	0.7420	74.20%
Glucocorticoid receptor binding	-	0.6267	62.67%
Aromatase binding	-	0.6634	66.34%
PPAR gamma	-	0.7070	70.70%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9775	97.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.00%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.73%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.41%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584520
• LOTUS: LTS0250922
• wikiData: Q77370727