Microginin 606B

Details

• Internal ID: 4ab60c26-c5de-4e87-84f1-39ac4b046934
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C32H54N4O7/c1-8-9-10-11-12-13-24(33)28(38)29(39)34-27(21(4)5)31(41)35(6)25(18-20(2)3)30(40)36(7)26(32(42)43)19-22-14-16-23(37)17-15-22/h14-17,20-21,24-28,37-38H,8-13,18-19,33H2,1-7H3,(H,34,39)(H,42,43)
• InChI Key: ZTVCLQNALJYQRF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄N₄O₇
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.39925007 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 19

Synonyms

• 2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• 2-((2-((2-((3-amino-2-hydroxydecanoyl)amino)-3-methylbutanoyl)-methylamino)-4-methylpentanoyl)-methylamino)-3-(4-hydroxyphenyl)propanoic acid
• 2-(2-(2-((3-amino-1,2-dihydroxydecylidene)amino)-N,3-dimethylbutanamido)-N,4-dimethylpentanamido)-3-(4-hydroxyphenyl)propanoate
• 2-(2-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-N,3-dimethylbutanamido}-N,4-dimethylpentanamido)-3-(4-hydroxyphenyl)propanoate
• RefChem:158603
• CHEBI:222299
• DTXSID001334309
• N-(3-Amino-2-hydroxydecanoyl)valyl-N-methylleucyl-N-methyltyrosine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6590	65.90%
Caco-2	-	0.8285	82.85%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6294	62.94%
OATP2B1 inhibitior	-	0.5729	57.29%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.5786	57.86%
P-glycoprotein inhibitior	+	0.6907	69.07%
P-glycoprotein substrate	+	0.8591	85.91%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	0.6034	60.34%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	+	0.5690	56.90%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.7850	78.50%
CYP2D6 inhibition	-	0.8733	87.33%
CYP1A2 inhibition	-	0.8789	87.89%
CYP2C8 inhibition	+	0.5057	50.57%
CYP inhibitory promiscuity	-	0.9433	94.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6874	68.74%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9246	92.46%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4389	43.89%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8039	80.39%
Acute Oral Toxicity (c)	III	0.6957	69.57%
Estrogen receptor binding	+	0.7311	73.11%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	+	0.5257	52.57%
Glucocorticoid receptor binding	+	0.6910	69.10%
Aromatase binding	+	0.6091	60.91%
PPAR gamma	+	0.6380	63.80%
Honey bee toxicity	-	0.9160	91.60%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.9561	95.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.82%	96.61%
CHEMBL4072	P07858	Cathepsin B	97.81%	93.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.26%	93.56%
CHEMBL268	P43235	Cathepsin K	96.91%	96.85%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.33%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	95.47%	83.82%
CHEMBL2514	O95665	Neurotensin receptor 2	95.07%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	94.55%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	94.04%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	92.22%	90.20%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.86%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.67%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	91.52%	93.31%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.48%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.39%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.34%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.68%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.94%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.93%	96.37%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.56%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL236	P41143	Delta opioid receptor	87.16%	99.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.62%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	85.51%	98.35%
CHEMBL3891	P07384	Calpain 1	85.31%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.98%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.37%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.00%	92.08%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.74%	90.08%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.45%	91.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.33%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	82.26%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.22%	93.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.08%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684945
• LOTUS: LTS0055976
• wikiData: Q104246288