Tricladolide C

Details

• Internal ID: 65d7c3d5-cb88-450e-930d-d8f832885a4d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione
• InChI: InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3/b8-6+
• InChI Key: AEYAUJJXGSCJRE-SOFGYWHQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL3581628

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9624	96.24%
Caco-2	+	0.6976	69.76%
Blood Brain Barrier	+	0.6105	61.05%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7569	75.69%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7070	70.70%
BSEP inhibitior	-	0.7874	78.74%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	+	0.5076	50.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.7562	75.62%
CYP2C9 inhibition	-	0.8991	89.91%
CYP2C19 inhibition	-	0.8301	83.01%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.7822	78.22%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.9257	92.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.7245	72.45%
Skin irritation	+	0.5636	56.36%
Skin corrosion	-	0.8516	85.16%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4610	46.10%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8334	83.34%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.4693	46.93%
Estrogen receptor binding	-	0.6705	67.05%
Androgen receptor binding	-	0.6828	68.28%
Thyroid receptor binding	-	0.7270	72.70%
Glucocorticoid receptor binding	-	0.4829	48.29%
Aromatase binding	-	0.4915	49.15%
PPAR gamma	-	0.6480	64.80%
Honey bee toxicity	-	0.9450	94.50%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9559	95.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.54%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.12%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.18%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.31%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.64%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11564943
• LOTUS: LTS0163558
• wikiData: Q77420615