Micropeptin Ei992

Details

• Internal ID: ed86352a-ff9d-4177-83d2-3a8b300fe844
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-3-(butanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C48H68N10O13/c1-6-12-36(60)52-33(25-38(62)63)42(65)56-40-27(4)71-47(70)39(26(3)7-2)55-43(66)34(23-29-16-18-30(59)19-17-29)57(5)46(69)35(24-28-13-9-8-10-14-28)58-37(61)21-20-32(45(58)68)54-41(64)31(53-44(40)67)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,59,61H,6-7,11-12,15,20-25H2,1-5H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,35-,37+,39-,40-/m0/s1
• InChI Key: YISRXUQQIVQAHS-QYVAUQPQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₈N₁₀O₁₃
• Molecular Weight: 993.10 g/mol
• Exact Mass: 992.49673226 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -0.94
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 17

Synonyms

• CHEMBL255290
• (3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-3-(butanoylamino)-4-oxobutanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7735	77.35%
Caco-2	-	0.8724	87.24%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4225	42.25%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8001	80.01%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9237	92.37%
P-glycoprotein inhibitior	+	0.7472	74.72%
P-glycoprotein substrate	+	0.8912	89.12%
CYP3A4 substrate	+	0.7363	73.63%
CYP2C9 substrate	-	0.5923	59.23%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.8653	86.53%
CYP2C9 inhibition	-	0.8266	82.66%
CYP2C19 inhibition	-	0.7828	78.28%
CYP2D6 inhibition	-	0.8677	86.77%
CYP1A2 inhibition	-	0.8699	86.99%
CYP2C8 inhibition	+	0.7836	78.36%
CYP inhibitory promiscuity	-	0.9893	98.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6126	61.26%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7749	77.49%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.5428	54.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3939	39.39%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8509	85.09%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5436	54.36%
Acute Oral Toxicity (c)	III	0.5383	53.83%
Estrogen receptor binding	+	0.8105	81.05%
Androgen receptor binding	+	0.6888	68.88%
Thyroid receptor binding	+	0.6031	60.31%
Glucocorticoid receptor binding	+	0.5697	56.97%
Aromatase binding	+	0.6242	62.42%
PPAR gamma	+	0.7755	77.55%
Honey bee toxicity	-	0.7066	70.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8050	80.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.73%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.98%	90.17%
CHEMBL3837	P07711	Cathepsin L	90.99%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.99%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.92%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.72%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.40%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.12%	90.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.86%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.77%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.56%	92.08%
CHEMBL236	P41143	Delta opioid receptor	88.31%	99.35%
CHEMBL3776	Q14790	Caspase-8	87.51%	97.06%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.55%	98.75%
CHEMBL4072	P07858	Cathepsin B	85.73%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.50%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.01%	89.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.43%	97.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.32%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.13%	96.47%
CHEMBL255	P29275	Adenosine A2b receptor	81.88%	98.59%
CHEMBL1949	P62937	Cyclophilin A	81.68%	98.57%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.68%	82.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.61%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10996701
• LOTUS: LTS0173771
• wikiData: Q77423342