Microginin 771

Details

• Internal ID: cdfdd3cf-574e-4496-ab03-8489bbca8ecd
• 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]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)O)O)N
• SMILES (Isomeric): CCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)O)O)N
• InChI: InChI=1S/C40H61N5O10/c1-7-8-9-10-11-12-30(41)35(49)37(51)43-34(25(4)46)39(53)44(5)32(21-24(2)3)36(50)42-31(22-26-13-17-28(47)18-14-26)38(52)45(6)33(40(54)55)23-27-15-19-29(48)20-16-27/h13-20,24-25,30-35,46-49H,7-12,21-23,41H2,1-6H3,(H,42,50)(H,43,51)(H,54,55)
• InChI Key: GUHPNOXZROGUDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₁N₅O₁₀
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.44184316 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 23

Synonyms

• DTXSID601335086

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7067	70.67%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6068	60.68%
OATP2B1 inhibitior	-	0.5733	57.33%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.8667	86.67%
P-glycoprotein inhibitior	+	0.7373	73.73%
P-glycoprotein substrate	+	0.8186	81.86%
CYP3A4 substrate	+	0.6559	65.59%
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	+	0.5000	50.00%
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	-	0.9153	91.53%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6700	67.00%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8789	87.89%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7036	70.36%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	+	0.8541	85.41%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.6977	69.77%
Aromatase binding	+	0.5339	53.39%
PPAR gamma	+	0.7681	76.81%
Honey bee toxicity	-	0.8805	88.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5276	52.76%
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	99.90%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.51%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.50%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.92%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	96.09%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	95.95%	90.20%
CHEMBL230	P35354	Cyclooxygenase-2	95.40%	89.63%
CHEMBL268	P43235	Cathepsin K	94.84%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	94.83%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.02%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.01%	92.29%
CHEMBL236	P41143	Delta opioid receptor	92.78%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.76%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.43%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.18%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.12%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.85%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	89.59%	93.31%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.37%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.90%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.46%	93.10%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.36%	96.37%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.66%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.14%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.58%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.28%	85.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.47%	91.81%
CHEMBL242	Q92731	Estrogen receptor beta	82.20%	98.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL4072	P07858	Cathepsin B	81.89%	93.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.76%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.41%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684922
• LOTUS: LTS0039296
• wikiData: Q104246184