Micropeptin MZ939B

Details

• Internal ID: b0d2fb31-113d-4d6f-b0a4-73addd8fcc17
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: [(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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-hydroxy-1-oxopropan-2-yl] 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)OC)CCCN=C(N)N)NC(=O)C(CO)OS(=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)OC)CCCN=C(N)N)NC(=O)[C@@H](CO)OS(=O)(=O)O)C
• InChI: InChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)63-24(5)32(48-36(54)29(21-51)64-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1
• InChI Key: KAYMQKAMCDUXRP-WLQPTDKLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₅N₉O₁₄S
• Molecular Weight: 940.10 g/mol
• Exact Mass: 939.43716895 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

• CHEMBL1076834
• DTXSID801046522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7893	78.93%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5444	54.44%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.8212	82.12%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8734	87.34%
P-glycoprotein inhibitior	+	0.7514	75.14%
P-glycoprotein substrate	+	0.8714	87.14%
CYP3A4 substrate	+	0.7317	73.17%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.8844	88.44%
CYP2C9 inhibition	-	0.7240	72.40%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.8565	85.65%
CYP1A2 inhibition	-	0.7336	73.36%
CYP2C8 inhibition	+	0.7506	75.06%
CYP inhibitory promiscuity	-	0.9767	97.67%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5763	57.63%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4733	47.33%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5010	50.10%
skin sensitisation	-	0.8254	82.54%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6172	61.72%
Acute Oral Toxicity (c)	III	0.5728	57.28%
Estrogen receptor binding	+	0.8228	82.28%
Androgen receptor binding	+	0.6709	67.09%
Thyroid receptor binding	+	0.5979	59.79%
Glucocorticoid receptor binding	+	0.6658	66.58%
Aromatase binding	+	0.6273	62.73%
PPAR gamma	+	0.7882	78.82%
Honey bee toxicity	-	0.7086	70.86%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.3716	37.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL4072	P07858	Cathepsin B	97.08%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.93%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	95.44%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.72%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.24%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.82%	94.66%
CHEMBL255	P29275	Adenosine A2b receptor	91.91%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.53%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	90.17%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.91%	96.31%
CHEMBL3837	P07711	Cathepsin L	88.72%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.38%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.25%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.58%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.56%	89.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.09%	95.83%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.39%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.46%	96.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.38%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.97%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.45%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.20%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.08%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45379736
• LOTUS: LTS0274451
• wikiData: Q77565948