Microginin 550

Details

• Internal ID: 54abb745-a4d9-4c52-a2a7-2decdaa804eb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C27H42N4O8/c1-2-3-4-5-6-8-19(28)23(34)25(36)30-21(16-32)26(37)31-14-7-9-22(31)24(35)29-20(27(38)39)15-17-10-12-18(33)13-11-17/h10-13,19-23,32-34H,2-9,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,38,39)
• InChI Key: IHGGTMZLAXZULN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂N₄O₈
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.30026431 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 16

Synonyms

• DTXSID501335433

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7739	77.39%
Caco-2	-	0.9124	91.24%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4106	41.06%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5229	52.29%
P-glycoprotein inhibitior	-	0.4522	45.22%
P-glycoprotein substrate	+	0.7396	73.96%
CYP3A4 substrate	+	0.6713	67.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.8842	88.42%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	-	0.5682	56.82%
CYP inhibitory promiscuity	-	0.9286	92.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9485	94.85%
Skin irritation	-	0.7653	76.53%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5058	50.58%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5245	52.45%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8720	87.20%
Acute Oral Toxicity (c)	III	0.6530	65.30%
Estrogen receptor binding	+	0.7216	72.16%
Androgen receptor binding	+	0.6699	66.99%
Thyroid receptor binding	-	0.6094	60.94%
Glucocorticoid receptor binding	-	0.4777	47.77%
Aromatase binding	+	0.5284	52.84%
PPAR gamma	+	0.5467	54.67%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5382	53.82%
Fish aquatic toxicity	+	0.8642	86.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.14%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.16%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	97.76%	91.81%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.05%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.31%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.98%	98.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.96%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	94.34%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	94.19%	90.20%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.12%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.01%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.77%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.48%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.75%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	92.59%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	92.58%	83.82%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	91.97%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.34%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.28%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.98%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.72%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.67%	96.67%
CHEMBL233	P35372	Mu opioid receptor	85.94%	97.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.86%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.78%	95.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.10%	98.24%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.02%	97.50%
CHEMBL2319	P06870	Kallikrein 1	84.83%	90.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.32%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.15%	97.14%
CHEMBL3837	P07711	Cathepsin L	84.05%	96.61%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.73%	91.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.64%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.14%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	82.97%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.05%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.85%	95.00%
CHEMBL249	P25103	Neurokinin 1 receptor	80.83%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.47%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.12%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684952
• LOTUS: LTS0028054
• wikiData: Q104246370