Skeletocutin L

Details

• Internal ID: 1ab99fe7-4d20-4044-9a21-c6257078b85f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (Z)-3-methoxycarbonyl-20-(4-methyl-2,5-dioxofuran-3-yl)icos-3-enoic acid
• InChI: InChI=1S/C27H42O7/c1-21-23(27(32)34-25(21)30)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22(20-24(28)29)26(31)33-2/h18H,3-17,19-20H2,1-2H3,(H,28,29)/b22-18-
• InChI Key: LANWSKUNUXYAAX-PYCFMQQDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₇
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.29305367 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	-	0.6594	65.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7068	70.68%
P-glycoprotein inhibitior	+	0.6581	65.81%
P-glycoprotein substrate	-	0.8512	85.12%
CYP3A4 substrate	+	0.5392	53.92%
CYP2C9 substrate	+	0.6166	61.66%
CYP2D6 substrate	-	0.9080	90.80%
CYP3A4 inhibition	-	0.8821	88.21%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.8661	86.61%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.7793	77.93%
CYP inhibitory promiscuity	-	0.9454	94.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8753	87.53%
Carcinogenicity (trinary)	Non-required	0.7373	73.73%
Eye corrosion	-	0.9393	93.93%
Eye irritation	-	0.7348	73.48%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.8695	86.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4873	48.73%
Acute Oral Toxicity (c)	III	0.5709	57.09%
Estrogen receptor binding	+	0.6133	61.33%
Androgen receptor binding	-	0.5846	58.46%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5617	56.17%
Aromatase binding	-	0.5142	51.42%
PPAR gamma	+	0.6458	64.58%
Honey bee toxicity	-	0.9368	93.68%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9399	93.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.19%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.06%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.76%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.08%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.54%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.51%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.32%	85.14%
CHEMBL5028	O14672	ADAM10	80.22%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682753
• LOTUS: LTS0041609
• wikiData: Q105148785