Micropeptin TR1058

Details

• Internal ID: f414580e-bb9b-4a5c-b147-6dc290d37776
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
• InChI: InChI=1S/C53H70N8O15/c1-27(2)23-40-52(74)60(6)39(25-31-9-15-34(63)16-10-31)48(70)58-44(28(3)4)53(75)76-29(5)45(50(72)55-36(19-21-42(54)66)46(68)56-37-20-22-43(67)61(40)51(37)73)59-47(69)38(24-30-7-13-33(62)14-8-30)57-49(71)41(65)26-32-11-17-35(64)18-12-32/h7-18,27-29,36-41,43-45,62-65,67H,19-26H2,1-6H3,(H2,54,66)(H,55,72)(H,56,68)(H,57,71)(H,58,70)(H,59,69)/t29-,36-,37-,38-,39-,40-,41+,43+,44-,45-/m0/s1
• InChI Key: OYZCQQLGGJQPJU-ACXDUPKJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₀N₈O₁₅
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.49606356 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 16

Synonyms

• DTXSID501047395

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8172	81.72%
Caco-2	-	0.8678	86.78%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Nucleus	0.3826	38.26%
OATP2B1 inhibitior	-	0.7210	72.10%
OATP1B1 inhibitior	+	0.8237	82.37%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8640	86.40%
BSEP inhibitior	+	0.8228	82.28%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8888	88.88%
CYP3A4 substrate	+	0.7309	73.09%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.7807	78.07%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8689	86.89%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.9304	93.04%
CYP2C8 inhibition	+	0.7104	71.04%
CYP inhibitory promiscuity	-	0.9793	97.93%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6018	60.18%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3675	36.75%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8877	88.77%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8061	80.61%
Acute Oral Toxicity (c)	III	0.6385	63.85%
Estrogen receptor binding	+	0.7950	79.50%
Androgen receptor binding	+	0.7355	73.55%
Thyroid receptor binding	+	0.6294	62.94%
Glucocorticoid receptor binding	+	0.7062	70.62%
Aromatase binding	+	0.6195	61.95%
PPAR gamma	+	0.8041	80.41%
Honey bee toxicity	-	0.7044	70.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8077	80.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.60%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.56%	83.82%
CHEMBL2000	P03952	Plasma kallikrein	97.01%	93.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.64%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.52%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.68%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.84%	95.89%
CHEMBL1949	P62937	Cyclophilin A	92.21%	98.57%
CHEMBL221	P23219	Cyclooxygenase-1	91.94%	90.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.81%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.44%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.88%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.43%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.47%	93.00%
CHEMBL4072	P07858	Cathepsin B	89.17%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.07%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.08%	93.10%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.88%	85.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.76%	95.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.69%	90.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.52%	89.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.47%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.38%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	86.23%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.49%	97.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.08%	88.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.49%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.41%	95.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.37%	92.32%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.62%	96.11%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.35%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590549
• LOTUS: LTS0071748
• wikiData: Q104203169