Skeletocutin K

Details

• Internal ID: 2521e65d-f401-46b4-aac1-ca0941e0360a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (2Z)-2-[17-(4-methyl-2,5-dioxofuran-3-yl)heptadecylidene]butanedioic acid
• InChI: InChI=1S/C26H40O7/c1-20-22(26(32)33-25(20)31)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21(24(29)30)19-23(27)28/h17H,2-16,18-19H2,1H3,(H,27,28)(H,29,30)/b21-17-
• InChI Key: GKNNTXDVAXOZMU-FXBPSFAMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₇
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.27740361 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9357	93.57%
Caco-2	-	0.7769	77.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7798	77.98%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8300	83.00%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.5555	55.55%
P-glycoprotein inhibitior	+	0.5972	59.72%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	-	0.5105	51.05%
CYP2C9 substrate	+	0.6189	61.89%
CYP2D6 substrate	-	0.9062	90.62%
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	-	0.8704	87.04%
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	-	0.5927	59.27%
Skin irritation	-	0.5245	52.45%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6570	65.70%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5285	52.85%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6686	66.86%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.6191	61.91%
Androgen receptor binding	-	0.5235	52.35%
Thyroid receptor binding	-	0.5056	50.56%
Glucocorticoid receptor binding	-	0.4704	47.04%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6958	69.58%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
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	95.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.51%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.40%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.17%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.35%	83.57%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.33%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.23%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.56%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682752
• LOTUS: LTS0109837
• wikiData: Q105010162