Microvionin

Details

• Internal ID: 3637396b-2fd0-444a-8199-3a350dfcadff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N-[1-[[(20Z)-14-(3-amino-3-oxopropyl)-17-(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]-15-[(N,N'-dimethylcarbamimidoyl)amino]pentadecanamide
• SMILES (Canonical): CC(C)CC1C(=O)NCC(=O)NC2(CC(C(=O)N1)NC(=O)C(C)NC(=O)CCCCCCCCCCCCCCNC(=NC)NC)CSC=CNC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)CO
• SMILES (Isomeric): CC(C)CC1C(=O)NCC(=O)NC2(CC(C(=O)N1)NC(=O)C(C)NC(=O)CCCCCCCCCCCCCCNC(=NC)NC)CS/C=C\NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)CO
• InChI: InChI=1S/C45H78N12O10S/c1-29(2)24-32-39(63)51-26-37(61)57-45(28-68-23-22-49-40(64)34(27-58)55-41(65)31(56-43(45)67)19-20-35(46)59)25-33(42(66)53-32)54-38(62)30(3)52-36(60)18-16-14-12-10-8-6-7-9-11-13-15-17-21-50-44(47-4)48-5/h22-23,29-34,58H,6-21,24-28H2,1-5H3,(H2,46,59)(H,49,64)(H,51,63)(H,52,60)(H,53,66)(H,54,62)(H,55,65)(H,56,67)(H,57,61)(H2,47,48,50)/b23-22-
• InChI Key: XATUQCHCLJEEGO-FCQUAONHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₈N₁₂O₁₀S
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.56845791 g/mol
• Topological Polar Surface Area (TPSA): 358.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 24

Synonyms

• N-[1-[[(20Z)-14-(3-amino-3-oxopropyl)-17-(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricos-20-en-9-yl]amino]-1-oxopropan-2-yl]-15-[(N,N'-dimethylcarbamimidoyl)amino]pentadecanamide
• 15-(N',n''-dimethylcarbamimidamido)-N-(1-(((14Z)-2,5,8,17,20,23-hexahydroxy-21-(2-(C-hydroxycarbonimidoyl)ethyl)-18-(hydroxymethyl)-6-(2-methylpropyl)-13-thia-1,4,7,16,19,22-hexaazaspiro(10.12)tricosa-1,4,7,14,16,19,22-heptaen-9-yl)-C-hydroxycarbonimidoyl)ethyl)pentadecanimidate
• 15-(N',n''-dimethylcarbamimidamido)-N-(1-{[(14Z)-2,5,8,17,20,23-hexahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-18-(hydroxymethyl)-6-(2-methylpropyl)-13-thia-1,4,7,16,19,22-hexaazaspiro[10.12]tricosa-1,4,7,14,16,19,22-heptaen-9-yl]-C-hydroxycarbonimidoyl}ethyl)pentadecanimidate
• N-(1-(((20Z)-14-(3-amino-3-oxopropyl)-17-(hydroxymethyl)-6-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro(10.12)tricos-20-en-9-yl)amino)-1-oxopropan-2-yl)-15-((N,N'-dimethylcarbamimidoyl)amino)pentadecanamide
• RefChem:158810
• SCHEMBL18360968
• SCHEMBL30956917
• CHEBI:219351

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7324	73.24%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5993	59.93%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8544	85.44%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9529	95.29%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	+	0.8827	88.27%
CYP3A4 substrate	+	0.7215	72.15%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8452	84.52%
CYP3A4 inhibition	-	0.8894	88.94%
CYP2C9 inhibition	-	0.7930	79.30%
CYP2C19 inhibition	-	0.7592	75.92%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	+	0.7336	73.36%
CYP inhibitory promiscuity	-	0.9826	98.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.7506	75.06%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3761	37.61%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.8139	81.39%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6546	65.46%
Acute Oral Toxicity (c)	III	0.5781	57.81%
Estrogen receptor binding	+	0.7625	76.25%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5720	57.20%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.7274	72.74%
Honey bee toxicity	-	0.6398	63.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5624	56.24%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.53%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	98.20%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.71%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.23%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.00%	98.05%
CHEMBL4040	P28482	MAP kinase ERK2	96.80%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.00%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.98%	97.25%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	95.58%	95.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.02%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	94.00%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.60%	91.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.60%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.56%	97.29%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	92.40%	96.11%
CHEMBL1075317	P61964	WD repeat-containing protein 5	91.70%	96.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.57%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.57%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	91.06%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.06%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.03%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.50%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.15%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.75%	89.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.62%	95.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.05%	92.32%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.24%	92.88%
CHEMBL1255126	O15151	Protein Mdm4	86.36%	90.20%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.80%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.36%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	85.07%	98.59%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.92%	96.47%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.81%	94.80%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.59%	88.42%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.18%	82.86%
CHEMBL259	P32245	Melanocortin receptor 4	83.21%	95.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.74%	96.21%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	82.69%	85.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.41%	98.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.26%	89.34%
CHEMBL1980	Q14524	Sodium channel protein type V alpha subunit	82.26%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.19%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.95%	92.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.88%	100.00%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.74%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.51%	95.83%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.10%	96.25%
CHEMBL2443	P49862	Kallikrein 7	80.02%	94.00%

Plants that contains it

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Cross-Links

• PubChem: 124173895
• LOTUS: LTS0169208
• wikiData: Q105324147