Skeletocutin P

Details

• Internal ID: e1d8b44d-dfb1-4a9d-938e-8ff18cf07b4c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: (Z)-21-(4-methyl-2,5-dioxofuran-3-yl)henicos-3-ene-1,2,3-tricarboxylic acid
• InChI: InChI=1S/C29H44O9/c1-21-22(29(37)38-28(21)36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23(26(32)33)24(27(34)35)20-25(30)31/h19,24H,2-18,20H2,1H3,(H,30,31)(H,32,33)(H,34,35)/b23-19-
• InChI Key: FZZUIWZIBQUETG-NMWGTECJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₉
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.29853298 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 23

Synonyms

• CHEBI:189344
• (Z)-21-(4-methyl-2,5-dioxouran-3-yl)henicos-3-ene-1,2,3-tricarboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9357	93.57%
Caco-2	-	0.8242	82.42%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7798	77.98%
OATP2B1 inhibitior	-	0.5745	57.45%
OATP1B1 inhibitior	+	0.8104	81.04%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.5050	50.50%
P-glycoprotein inhibitior	+	0.6210	62.10%
P-glycoprotein substrate	-	0.8682	86.82%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.9080	90.80%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.8572	85.72%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8110	81.10%
CYP2C8 inhibition	-	0.8254	82.54%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9253	92.53%
Carcinogenicity (trinary)	Non-required	0.6479	64.79%
Eye corrosion	-	0.9536	95.36%
Eye irritation	-	0.7788	77.88%
Skin irritation	-	0.5245	52.45%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4173	41.73%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7718	77.18%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.6358	63.58%
Androgen receptor binding	+	0.5916	59.16%
Thyroid receptor binding	-	0.5694	56.94%
Glucocorticoid receptor binding	+	0.5430	54.30%
Aromatase binding	-	0.5274	52.74%
PPAR gamma	-	0.5205	52.05%
Honey bee toxicity	-	0.9518	95.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.89%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.83%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.55%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.51%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.16%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.03%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.06%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.49%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.97%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.16%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683551
• LOTUS: LTS0264406
• wikiData: Q105005278