Tricladolide A

Details

• Internal ID: 5ab6f5b5-509a-47e0-ac38-1a01e278f2fb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid
• SMILES (Canonical): CC1=C(C(=O)OC1=O)C=CCCCC=CC(=O)O
• SMILES (Isomeric): CC1=C(C(=O)OC1=O)/C=C/CCC/C=C/C(=O)O
• InChI: InChI=1S/C13H14O5/c1-9-10(13(17)18-12(9)16)7-5-3-2-4-6-8-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)/b7-5+,8-6+
• InChI Key: HCSKILVSDLILBO-KQQUZDAGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL3581626

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9162	91.62%
Caco-2	+	0.7950	79.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7902	79.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7988	79.88%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8037	80.37%
P-glycoprotein inhibitior	-	0.9144	91.44%
P-glycoprotein substrate	-	0.9282	92.82%
CYP3A4 substrate	-	0.5227	52.27%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.9344	93.44%
CYP2C9 inhibition	-	0.7935	79.35%
CYP2C19 inhibition	-	0.8392	83.92%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.7624	76.24%
CYP2C8 inhibition	-	0.8641	86.41%
CYP inhibitory promiscuity	-	0.8924	89.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8596	85.96%
Carcinogenicity (trinary)	Non-required	0.4634	46.34%
Eye corrosion	-	0.6524	65.24%
Eye irritation	-	0.6565	65.65%
Skin irritation	+	0.5758	57.58%
Skin corrosion	-	0.5816	58.16%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4276	42.76%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7824	78.24%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5561	55.61%
Acute Oral Toxicity (c)	III	0.6797	67.97%
Estrogen receptor binding	-	0.5838	58.38%
Androgen receptor binding	-	0.6868	68.68%
Thyroid receptor binding	-	0.6248	62.48%
Glucocorticoid receptor binding	+	0.5770	57.70%
Aromatase binding	-	0.5882	58.82%
PPAR gamma	+	0.5587	55.87%
Honey bee toxicity	-	0.9775	97.75%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8691	86.91%

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	91.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.67%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11593996
• LOTUS: LTS0162426
• wikiData: Q75068985