Kempopeptin C

Details

• Internal ID: 64e6f1dd-b19c-410f-a174-ddfd4dc7ca66
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide
• InChI: InChI=1S/C46H73ClN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27+,30-,31-,32-,35+,36-,37-,38-,39-/m0/s1
• InChI Key: VRMHAVSWTJTFLL-PKCAXSCZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₃ClN₈O₁₁
• Molecular Weight: 949.60 g/mol
• Exact Mass: 948.5087329 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7585	75.85%
Caco-2	-	0.8589	85.89%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6066	60.66%
OATP2B1 inhibitior	-	0.7131	71.31%
OATP1B1 inhibitior	+	0.8152	81.52%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8409	84.09%
P-glycoprotein inhibitior	+	0.7462	74.62%
P-glycoprotein substrate	+	0.8893	88.93%
CYP3A4 substrate	+	0.7447	74.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8033	80.33%
CYP3A4 inhibition	-	0.8458	84.58%
CYP2C9 inhibition	-	0.8452	84.52%
CYP2C19 inhibition	-	0.8124	81.24%
CYP2D6 inhibition	-	0.7970	79.70%
CYP1A2 inhibition	-	0.8663	86.63%
CYP2C8 inhibition	+	0.8020	80.20%
CYP inhibitory promiscuity	-	0.9500	95.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5637	56.37%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4011	40.11%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6584	65.84%
Acute Oral Toxicity (c)	III	0.6333	63.33%
Estrogen receptor binding	+	0.8335	83.35%
Androgen receptor binding	+	0.6864	68.64%
Thyroid receptor binding	+	0.5840	58.40%
Glucocorticoid receptor binding	+	0.5701	57.01%
Aromatase binding	+	0.6790	67.90%
PPAR gamma	+	0.7964	79.64%
Honey bee toxicity	-	0.7057	70.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5897	58.97%
Fish aquatic toxicity	+	0.9046	90.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.27%	99.17%
CHEMBL3837	P07711	Cathepsin L	97.23%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	96.50%	90.24%
CHEMBL4072	P07858	Cathepsin B	94.88%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.71%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	94.14%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.66%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.53%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.41%	92.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.97%	97.14%
CHEMBL255	P29275	Adenosine A2b receptor	92.09%	98.59%
CHEMBL1949	P62937	Cyclophilin A	91.35%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.54%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.69%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.49%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.96%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.77%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.64%	94.66%
CHEMBL3384	Q16512	Protein kinase N1	88.47%	80.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.27%	90.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.22%	92.32%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.94%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	85.42%	93.18%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.39%	95.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.28%	90.08%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.07%	85.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.00%	92.88%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.63%	96.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.20%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	82.69%	85.83%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.46%	96.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.28%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.07%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590523
• LOTUS: LTS0209947
• wikiData: Q104203224