Micropeptin KT946

Details

• Internal ID: 82044004-5cd7-4358-a512-1e72ec51c81e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [(2S)-3-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)C(COS(=O)(=O)O)O)C
• SMILES (Isomeric): CC[C@@H](C)[C@@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](COS(=O)(=O)O)O)C
• InChI: InChI=1S/C44H62N6O15S/c1-7-24(3)35-44(60)65-26(5)36(48-40(56)33(52)23-64-66(61,62)63)41(57)45-30(19-16-27-14-17-29(51)18-15-27)38(54)46-31-20-21-34(53)50(42(31)58)37(25(4)8-2)43(59)49(6)32(39(55)47-35)22-28-12-10-9-11-13-28/h9-15,17-18,24-26,30-37,51-53H,7-8,16,19-23H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H,61,62,63)/t24-,25-,26+,30+,31+,32+,33+,34-,35-,36+,37+/m1/s1
• InChI Key: ZXJCVWLIKQIRKG-BIUQYEHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₂N₆O₁₅S
• Molecular Weight: 947.10 g/mol
• Exact Mass: 946.39938647 g/mol
• Topological Polar Surface Area (TPSA): 316.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 14

Synonyms

• ((2S)-3-(((2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis((2R)-butan-2-yl)-21-hydroxy-15-(2-(4-hydroxyphenyl)ethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-2-hydroxy-3-oxopropyl) hydrogen sulfate
• (S)-3-(((1S,2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-di((R)-sec-butyl)-21-hydroxy-15-(4-hydroxyphenethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)amino)-2-hydroxy-3-oxopropyl hydrogen sulfate
• (S)-3-(((1S,2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-di((R)-sec-butyl)-21-hydroxy-15-(4-hydroxyphenethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)amino)-2-hydroxy-3-oxopropyl hydrogen sulfate
• [(2S)-3-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
• RefChem:158737
• CHEBI:213594
• DTXSID101098477
• [(2S)-3-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
• 925421-06-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6668	66.68%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3465	34.65%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8058	80.58%
OATP1B3 inhibitior	+	0.9125	91.25%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6948	69.48%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.8763	87.63%
CYP3A4 substrate	+	0.7283	72.83%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.8397	83.97%
CYP2C9 inhibition	-	0.7637	76.37%
CYP2C19 inhibition	-	0.7606	76.06%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	-	0.7867	78.67%
CYP2C8 inhibition	+	0.7805	78.05%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5535	55.35%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.7709	77.09%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4332	43.32%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5397	53.97%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8124	81.24%
Acute Oral Toxicity (c)	III	0.5973	59.73%
Estrogen receptor binding	+	0.8386	83.86%
Androgen receptor binding	+	0.7197	71.97%
Thyroid receptor binding	+	0.5915	59.15%
Glucocorticoid receptor binding	+	0.6894	68.94%
Aromatase binding	+	0.5460	54.60%
PPAR gamma	+	0.8021	80.21%
Honey bee toxicity	-	0.6837	68.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9396	93.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.18%	95.93%
CHEMBL4072	P07858	Cathepsin B	96.98%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.57%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.64%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	93.59%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.46%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.41%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	92.31%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.70%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.69%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.52%	93.03%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.40%	95.34%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.07%	96.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.64%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.45%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.44%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.14%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.43%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.24%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.85%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL268	P43235	Cathepsin K	83.31%	96.85%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.18%	92.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.95%	97.33%
CHEMBL1949	P62937	Cyclophilin A	80.51%	98.57%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.31%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.28%	94.66%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.08%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683758
• LOTUS: LTS0010765
• wikiData: Q105385559