Skeletocutin E

Details

• Internal ID: 9f58058f-fafa-4037-837f-f8f6c25c88fa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 3-methyl-4-[14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl]furan-2,5-dione
• SMILES (Canonical): CC1=C(C(=O)OC1=O)CCCCCCCCCCCCCCC2=C(C(=O)OC2=O)C
• SMILES (Isomeric): CC1=C(C(=O)OC1=O)CCCCCCCCCCCCCCC2=C(C(=O)OC2=O)C
• InChI: InChI=1S/C24H34O6/c1-17-19(23(27)29-21(17)25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-18(2)22(26)30-24(20)28/h3-16H2,1-2H3
• InChI Key: YQVDRLIOCDQWQL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.25
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.5371	53.71%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7168	71.68%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6991	69.91%
P-glycoprotein inhibitior	+	0.6094	60.94%
P-glycoprotein substrate	-	0.9674	96.74%
CYP3A4 substrate	-	0.5915	59.15%
CYP2C9 substrate	+	0.6202	62.02%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.8952	89.52%
CYP2C9 inhibition	-	0.8134	81.34%
CYP2C19 inhibition	-	0.8010	80.10%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.5789	57.89%
CYP2C8 inhibition	-	0.9675	96.75%
CYP inhibitory promiscuity	-	0.8644	86.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8553	85.53%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.8379	83.79%
Eye irritation	+	0.5447	54.47%
Skin irritation	+	0.5290	52.90%
Skin corrosion	-	0.8909	89.09%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4108	41.08%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6734	67.34%
skin sensitisation	-	0.7953	79.53%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6076	60.76%
Acute Oral Toxicity (c)	III	0.7392	73.92%
Estrogen receptor binding	-	0.6262	62.62%
Androgen receptor binding	+	0.6334	63.34%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	-	0.5051	50.51%
Aromatase binding	-	0.5433	54.33%
PPAR gamma	+	0.5184	51.84%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	81.99%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.33%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10598120
• LOTUS: LTS0224190
• wikiData: Q105352608