Xefoampeptide C

Details

• Internal ID: 0e3af037-c8d8-4217-bad6-4887a001cb67
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R)-3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• SMILES (Canonical): CCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(C)C
• SMILES (Isomeric): CCCCCC1CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C26H47N3O5/c1-8-9-10-11-19-15-23(30)27-20(12-16(2)3)24(31)28-21(13-17(4)5)25(32)29-22(14-18(6)7)26(33)34-19/h16-22H,8-15H2,1-7H3,(H,27,30)(H,28,31)(H,29,32)/t19?,20-,21+,22+/m1/s1
• InChI Key: QXKXHOSRJREABJ-FTMYTLCRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₇N₃O₅
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.35157161 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9160	91.60%
Caco-2	-	0.7120	71.20%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6385	63.85%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7390	73.90%
BSEP inhibitior	-	0.4578	45.78%
P-glycoprotein inhibitior	+	0.6477	64.77%
P-glycoprotein substrate	+	0.7437	74.37%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.5649	56.49%
CYP2C9 inhibition	-	0.9226	92.26%
CYP2C19 inhibition	-	0.8945	89.45%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	-	0.8902	89.02%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7902	79.02%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5579	55.79%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6446	64.46%
Acute Oral Toxicity (c)	III	0.6616	66.16%
Estrogen receptor binding	+	0.6848	68.48%
Androgen receptor binding	+	0.5311	53.11%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.7162	71.62%
Aromatase binding	+	0.5521	55.21%
PPAR gamma	+	0.7077	70.77%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5366	53.66%
Fish aquatic toxicity	+	0.8287	82.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.92%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	97.51%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	94.59%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	94.29%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.84%	90.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.71%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.32%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.56%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.85%	97.64%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.61%	97.29%
CHEMBL3524	P56524	Histone deacetylase 4	85.37%	92.97%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.30%	88.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.61%	92.88%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.01%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.96%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.80%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.21%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.17%	100.00%
CHEMBL3837	P07711	Cathepsin L	81.46%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.23%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.59%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.55%	99.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.55%	100.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	80.21%	94.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684563
• LOTUS: LTS0095595
• wikiData: Q105229679