Micropeptin 88Y

Details

• Internal ID: e79b64ac-3fad-408c-9d2d-e3c6a0f5a25b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(61-48(70)38(23-25-44(68)69)57-49(71)40(56-32(6)64)26-34-14-18-36(65)19-15-34)52(74)59-41(27-35-16-20-37(66)21-17-35)50(72)58-39-22-24-43(67)63(53(39)75)47(29(2)3)54(76)62(7)42(51(73)60-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-43,45-47,65-67H,8,22-28H2,1-7H3,(H,56,64)(H,57,71)(H,58,72)(H,59,74)(H,60,73)(H,61,70)(H,68,69)/t30-,31+,38-,39-,40-,41-,42-,43+,45-,46-,47-/m0/s1
• InChI Key: XKOAVBOGMUBZGX-MGGDGHPXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₂N₈O₁₅
• Molecular Weight: 1085.20 g/mol
• Exact Mass: 1084.51171362 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 17

Synonyms

• CHEMBL256745
• DTXSID801333905

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6551	65.51%
Caco-2	-	0.8686	86.86%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3925	39.25%
OATP2B1 inhibitior	-	0.7188	71.88%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.8597	85.97%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8896	88.96%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7349	73.49%
CYP2C9 inhibition	-	0.8657	86.57%
CYP2C19 inhibition	-	0.8282	82.82%
CYP2D6 inhibition	-	0.8725	87.25%
CYP1A2 inhibition	-	0.8930	89.30%
CYP2C8 inhibition	+	0.7365	73.65%
CYP inhibitory promiscuity	-	0.9559	95.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.7959	79.59%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6569	65.69%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8924	89.24%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	+	0.7886	78.86%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	+	0.6359	63.59%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	+	0.6114	61.14%
PPAR gamma	+	0.8216	82.16%
Honey bee toxicity	-	0.6970	69.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8658	86.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.45%	96.61%
CHEMBL4072	P07858	Cathepsin B	98.69%	93.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.23%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.51%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.86%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.90%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	94.64%	83.82%
CHEMBL259	P32245	Melanocortin receptor 4	94.35%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	94.33%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.02%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.92%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.74%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.82%	93.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.82%	96.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL1801	P00747	Plasminogen	87.87%	92.44%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.56%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	87.47%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.30%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.39%	90.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.34%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.07%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.98%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	84.45%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.39%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.22%	85.14%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.76%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.37%	89.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.32%	92.12%
CHEMBL1293287	P14735	Insulin-degrading enzyme	82.77%	88.10%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.29%	92.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.36%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	81.31%	95.93%
CHEMBL1949	P62937	Cyclophilin A	81.16%	98.57%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.96%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44448284
• LOTUS: LTS0162070
• wikiData: Q104203156