Microginin 757

Details

• Internal ID: 15a29732-51fe-45e4-961f-3f467f17cba4
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C39H59N5O10/c1-6-7-8-9-10-11-29(40)34(48)37(51)43-33(24(4)45)38(52)44(5)32(20-23(2)3)36(50)41-30(21-25-12-16-27(46)17-13-25)35(49)42-31(39(53)54)22-26-14-18-28(47)19-15-26/h12-19,23-24,29-34,45-48H,6-11,20-22,40H2,1-5H3,(H,41,50)(H,42,49)(H,43,51)(H,53,54)
• InChI Key: FXNVBPMPLYGNFO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₉N₅O₁₀
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.42619310 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7067	70.67%
Caco-2	-	0.8789	87.89%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6068	60.68%
OATP2B1 inhibitior	+	0.5620	56.20%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.8577	85.77%
P-glycoprotein inhibitior	+	0.7229	72.29%
P-glycoprotein substrate	+	0.8130	81.30%
CYP3A4 substrate	+	0.6521	65.21%
CYP2C9 substrate	-	0.6034	60.34%
CYP2D6 substrate	-	0.7715	77.15%
CYP3A4 inhibition	+	0.7253	72.53%
CYP2C9 inhibition	-	0.7948	79.48%
CYP2C19 inhibition	-	0.7721	77.21%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	+	0.5129	51.29%
CYP inhibitory promiscuity	-	0.8973	89.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6543	65.43%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6606	66.06%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.8789	87.89%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7265	72.65%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	+	0.8563	85.63%
Androgen receptor binding	+	0.7466	74.66%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	+	0.6621	66.21%
Aromatase binding	+	0.5331	53.31%
PPAR gamma	+	0.7557	75.57%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5351	53.51%
Fish aquatic toxicity	+	0.9846	98.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.75%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	99.47%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.15%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.65%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	96.51%	100.00%
CHEMBL236	P41143	Delta opioid receptor	95.41%	99.35%
CHEMBL230	P35354	Cyclooxygenase-2	94.85%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	93.58%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.40%	97.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.00%	93.10%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.77%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.22%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	91.45%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.44%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.93%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.74%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.37%	92.08%
CHEMBL4072	P07858	Cathepsin B	88.83%	93.67%
CHEMBL268	P43235	Cathepsin K	88.07%	96.85%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.53%	96.37%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.78%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.53%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.18%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	83.98%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.94%	90.93%
CHEMBL4123	P30989	Neurotensin receptor 1	82.95%	96.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.19%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.62%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.50%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.29%	97.14%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.22%	97.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.60%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.04%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683921
• LOTUS: LTS0269641
• wikiData: Q104246202