Skeletocutin Q

Details

• Internal ID: c99af074-3fa1-4bac-966d-103cbc729ea4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: 21-(4-methyl-2,5-dioxofuran-3-yl)henicosane-1,2,3-tricarboxylic acid
• SMILES (Canonical): CC1=C(C(=O)OC1=O)CCCCCCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): CC1=C(C(=O)OC1=O)CCCCCCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C29H46O9/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/h23-24H,2-20H2,1H3,(H,30,31)(H,32,33)(H,34,35)
• InChI Key: SSSBQGMZIPAJTB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₉
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31418304 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.28
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 24

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	-	0.8074	80.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7798	77.98%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.5076	50.76%
P-glycoprotein inhibitior	+	0.6114	61.14%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.5301	53.01%
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	-	0.9218	92.18%
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	-	0.7615	76.15%
Skin irritation	-	0.5245	52.45%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4339	43.39%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	-	0.8612	86.12%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.6321	63.21%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	-	0.6078	60.78%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6057	60.57%
PPAR gamma	-	0.5831	58.31%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	97.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.11%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.01%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.98%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.76%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	80.24%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683552
• LOTUS: LTS0173847
• wikiData: Q105259864