Xentrivalpeptide K

Details

• Internal ID: 38134d46-f504-4eef-a3bc-826e8c6647dc
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-3-methyl-2-(3-methylbutanoylamino)-N-[(3R,6S,7R,10S,13S,16S,19S)-7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]butanamide
• InChI: InChI=1S/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1
• InChI Key: DXXIHWNZUSUGGO-YIAFOGTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₉N₇O₉
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.51567680 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5121	51.21%
Caco-2	-	0.8492	84.92%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4705	47.05%
OATP2B1 inhibitior	+	0.5681	56.81%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6256	62.56%
P-glycoprotein inhibitior	+	0.7277	72.77%
P-glycoprotein substrate	+	0.8586	85.86%
CYP3A4 substrate	+	0.6551	65.51%
CYP2C9 substrate	+	0.5853	58.53%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.9453	94.53%
CYP2C9 inhibition	-	0.9423	94.23%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.9540	95.40%
CYP2C8 inhibition	-	0.6887	68.87%
CYP inhibitory promiscuity	-	0.9836	98.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6125	61.25%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.7910	79.10%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5231	52.31%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8912	89.12%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7441	74.41%
Acute Oral Toxicity (c)	III	0.6356	63.56%
Estrogen receptor binding	+	0.7504	75.04%
Androgen receptor binding	+	0.6223	62.23%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	+	0.6723	67.23%
Aromatase binding	+	0.6624	66.24%
PPAR gamma	+	0.6843	68.43%
Honey bee toxicity	-	0.8320	83.20%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.6934	69.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.21%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.21%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.30%	94.66%
CHEMBL3524	P56524	Histone deacetylase 4	93.95%	92.97%
CHEMBL4801	P29466	Caspase-1	93.43%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL332	P03956	Matrix metalloproteinase-1	92.70%	94.50%
CHEMBL3468	P55210	Caspase-7	92.13%	95.68%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.63%	98.05%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.50%	96.11%
CHEMBL4072	P07858	Cathepsin B	87.99%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.29%	90.71%
CHEMBL3837	P07711	Cathepsin L	87.10%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.64%	89.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.63%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.58%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.50%	93.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.37%	92.12%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.33%	97.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.27%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.25%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.99%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.82%	97.14%
CHEMBL3691	Q13822	Autotaxin	83.59%	96.39%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.54%	97.29%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.36%	82.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.12%	98.33%
CHEMBL255	P29275	Adenosine A2b receptor	82.71%	98.59%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.38%	93.03%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.24%	96.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.05%	88.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.64%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.53%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71619936
• LOTUS: LTS0210694
• wikiData: Q77279636