Skeletocutin D

Details

• Internal ID: e386dc9a-a259-4b40-b7c5-8961caeff6d2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: methyl 5-[16-(4-methyl-2,5-dioxofuran-3-yl)hexadecyl]-2,6-dioxo-3H-pyran-4-carboxylate
• InChI: InChI=1S/C28H40O8/c1-20-21(27(32)36-25(20)30)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-23(26(31)34-2)19-24(29)35-28(22)33/h3-19H2,1-2H3
• InChI Key: SRQBLLXTNAEQLV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₈
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27231823 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 5.57
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9661	96.61%
Caco-2	-	0.7079	70.79%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8245	82.45%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8543	85.43%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	+	0.7327	73.27%
P-glycoprotein substrate	-	0.7670	76.70%
CYP3A4 substrate	+	0.5886	58.86%
CYP2C9 substrate	+	0.5989	59.89%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.8970	89.70%
CYP2C9 inhibition	-	0.9125	91.25%
CYP2C19 inhibition	-	0.8044	80.44%
CYP2D6 inhibition	-	0.8980	89.80%
CYP1A2 inhibition	-	0.7051	70.51%
CYP2C8 inhibition	-	0.7203	72.03%
CYP inhibitory promiscuity	-	0.7717	77.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9253	92.53%
Carcinogenicity (trinary)	Non-required	0.7247	72.47%
Eye corrosion	-	0.9405	94.05%
Eye irritation	-	0.6773	67.73%
Skin irritation	-	0.6658	66.58%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4487	44.87%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5879	58.79%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4808	48.08%
Acute Oral Toxicity (c)	III	0.6481	64.81%
Estrogen receptor binding	+	0.5973	59.73%
Androgen receptor binding	+	0.6059	60.59%
Thyroid receptor binding	-	0.5500	55.00%
Glucocorticoid receptor binding	+	0.5731	57.31%
Aromatase binding	-	0.5127	51.27%
PPAR gamma	+	0.5854	58.54%
Honey bee toxicity	-	0.9637	96.37%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5176	51.76%
Fish aquatic toxicity	+	0.9653	96.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.01%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.01%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.37%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.51%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682757
• LOTUS: LTS0256921
• wikiData: Q105259357