Microginin 606A

Details

• Internal ID: 48c0bfb5-969d-4864-bd96-75323e3b96e9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)O)O)NC
• SMILES (Isomeric): CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)O)O)NC
• InChI: InChI=1S/C32H54N4O7/c1-8-9-10-11-12-13-24(33-6)28(38)30(40)35-27(21(4)5)29(39)34-25(18-20(2)3)31(41)36(7)26(32(42)43)19-22-14-16-23(37)17-15-22/h14-17,20-21,24-28,33,37-38H,8-13,18-19H2,1-7H3,(H,34,39)(H,35,40)(H,42,43)
• InChI Key: JJYYAKSAIIOBMQ-UHFFFAOYSA-N
• Popularity: 0 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): 168.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 20

Synonyms

• DTXSID601335593

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6225	62.25%
Caco-2	-	0.8504	85.04%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7362	73.62%
OATP2B1 inhibitior	-	0.5688	56.88%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.7413	74.13%
P-glycoprotein inhibitior	+	0.6893	68.93%
P-glycoprotein substrate	+	0.8560	85.60%
CYP3A4 substrate	+	0.6720	67.20%
CYP2C9 substrate	-	0.5991	59.91%
CYP2D6 substrate	-	0.7473	74.73%
CYP3A4 inhibition	+	0.5535	55.35%
CYP2C9 inhibition	-	0.7902	79.02%
CYP2C19 inhibition	-	0.7790	77.90%
CYP2D6 inhibition	-	0.8721	87.21%
CYP1A2 inhibition	-	0.8941	89.41%
CYP2C8 inhibition	+	0.5375	53.75%
CYP inhibitory promiscuity	-	0.9176	91.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.7986	79.86%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4783	47.83%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8722	87.22%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5910	59.10%
Acute Oral Toxicity (c)	III	0.6936	69.36%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.6845	68.45%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6354	63.54%
Aromatase binding	+	0.6242	62.42%
PPAR gamma	+	0.6370	63.70%
Honey bee toxicity	-	0.8595	85.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5475	54.75%
Fish aquatic toxicity	+	0.9701	97.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.61%	96.61%
CHEMBL4072	P07858	Cathepsin B	98.97%	93.67%
CHEMBL268	P43235	Cathepsin K	98.78%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.16%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.10%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.42%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	94.67%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.94%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.39%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.58%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.22%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.98%	92.08%
CHEMBL236	P41143	Delta opioid receptor	90.58%	99.35%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.99%	91.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.63%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.46%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.43%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.19%	96.37%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.11%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.83%	92.29%
CHEMBL3891	P07384	Calpain 1	86.49%	93.04%
CHEMBL1255126	O15151	Protein Mdm4	86.05%	90.20%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.99%	96.90%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.98%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.55%	93.10%
CHEMBL3308	P55212	Caspase-6	84.42%	97.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.48%	95.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.21%	97.23%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.97%	92.80%
CHEMBL242	Q92731	Estrogen receptor beta	82.64%	98.35%
CHEMBL1907	P15144	Aminopeptidase N	81.69%	93.31%
CHEMBL3776	Q14790	Caspase-8	81.60%	97.06%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.29%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684944
• LOTUS: LTS0169341
• wikiData: Q104246287