Microginin 580

Details

• Internal ID: b9e6d841-2562-4ddf-9622-f106a2e0ffa7
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C29H48N4O8/c1-5-6-7-8-9-10-21(30)25(36)27(38)32-23(17-34)28(39)33(4)24(15-18(2)3)26(37)31-22(29(40)41)16-19-11-13-20(35)14-12-19/h11-14,18,21-25,34-36H,5-10,15-17,30H2,1-4H3,(H,31,37)(H,32,38)(H,40,41)
• InChI Key: FRLFHRFBQODDEQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₄O₈
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.34721450 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 19

Synonyms

• 2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• 2-((2-((2-((3-amino-2-hydroxydecanoyl)amino)-3-hydroxypropanoyl)-methylamino)-4-methylpentanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
• 2-((2-(2-((3-amino-1,2-dihydroxydecylidene)amino)-3-hydroxy-N-methylpropanamido)-1-hydroxy-4-methylpentylidene)amino)-3-(4-hydroxyphenyl)propanoate
• 2-[(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-3-hydroxy-N-methylpropanamido}-1-hydroxy-4-methylpentylidene)amino]-3-(4-hydroxyphenyl)propanoate
• RefChem:158599
• CHEBI:222325
• DTXSID501333918

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7670	76.70%
Caco-2	-	0.8763	87.63%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5771	57.71%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5544	55.44%
P-glycoprotein inhibitior	+	0.6024	60.24%
P-glycoprotein substrate	+	0.7761	77.61%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7874	78.74%
CYP3A4 inhibition	+	0.6213	62.13%
CYP2C9 inhibition	-	0.8358	83.58%
CYP2C19 inhibition	-	0.8216	82.16%
CYP2D6 inhibition	-	0.8278	82.78%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	+	0.4552	45.52%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6802	68.02%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9412	94.12%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4606	46.06%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.6107	61.07%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8747	87.47%
Acute Oral Toxicity (c)	III	0.7085	70.85%
Estrogen receptor binding	+	0.7330	73.30%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	-	0.5257	52.57%
Glucocorticoid receptor binding	+	0.6394	63.94%
Aromatase binding	+	0.5873	58.73%
PPAR gamma	+	0.5999	59.99%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5803	58.03%
Fish aquatic toxicity	+	0.9120	91.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.99%	83.82%
CHEMBL3837	P07711	Cathepsin L	98.69%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.49%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.48%	97.29%
CHEMBL1255126	O15151	Protein Mdm4	97.07%	90.20%
CHEMBL268	P43235	Cathepsin K	95.33%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	95.09%	100.00%
CHEMBL236	P41143	Delta opioid receptor	94.75%	99.35%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.19%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.90%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.52%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.16%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	90.53%	89.63%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.46%	92.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.44%	93.10%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.16%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.91%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.84%	91.81%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.76%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	85.35%	93.31%
CHEMBL340	P08684	Cytochrome P450 3A4	85.04%	91.19%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.36%	96.37%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.04%	90.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.72%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.17%	96.95%
CHEMBL242	Q92731	Estrogen receptor beta	82.92%	98.35%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.63%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.01%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684949
• LOTUS: LTS0003424
• wikiData: Q104246337