Microginin 739B

Details

• Internal ID: 9b74ac6c-d385-42d3-b41d-aa5550be47ec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[1-[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C39H57N5O9/c1-5-6-7-8-9-11-29(40)34(47)36(49)42-33(24(2)3)35(48)41-30(22-25-13-17-27(45)18-14-25)37(50)44-21-10-12-31(44)38(51)43(4)32(39(52)53)23-26-15-19-28(46)20-16-26/h13-20,24,29-34,45-47H,5-12,21-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,52,53)
• InChI Key: ZJFHHVNIKZVNFO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₇N₅O₉
• Molecular Weight: 739.90 g/mol
• Exact Mass: 739.41562841 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 20

Synonyms

• DTXSID701334231

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4887	48.87%
Caco-2	-	0.8730	87.30%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5296	52.96%
OATP2B1 inhibitior	+	0.5598	55.98%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8082	80.82%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	+	0.8417	84.17%
CYP3A4 substrate	+	0.6941	69.41%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.7669	76.69%
CYP3A4 inhibition	+	0.5668	56.68%
CYP2C9 inhibition	-	0.8058	80.58%
CYP2C19 inhibition	-	0.8201	82.01%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.9233	92.33%
CYP2C8 inhibition	+	0.4569	45.69%
CYP inhibitory promiscuity	-	0.8865	88.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9214	92.14%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6463	64.63%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5609	56.09%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8421	84.21%
Acute Oral Toxicity (c)	III	0.6458	64.58%
Estrogen receptor binding	+	0.8170	81.70%
Androgen receptor binding	+	0.7371	73.71%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	+	0.6450	64.50%
Aromatase binding	+	0.5288	52.88%
PPAR gamma	+	0.7274	72.74%
Honey bee toxicity	-	0.8743	87.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	+	0.9814	98.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.61%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.65%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.54%	92.86%
CHEMBL3837	P07711	Cathepsin L	96.19%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.16%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.89%	98.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.48%	100.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	94.69%	91.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.23%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.68%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.59%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.44%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.78%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.27%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	90.90%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	90.85%	83.82%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.53%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.94%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.63%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	89.49%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.21%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.70%	97.64%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.76%	95.17%
CHEMBL236	P41143	Delta opioid receptor	87.71%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL4393	P39900	Matrix metalloproteinase 12	85.34%	92.22%
CHEMBL249	P25103	Neurokinin 1 receptor	85.04%	99.17%
CHEMBL4123	P30989	Neurotensin receptor 1	84.61%	96.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.25%	96.37%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.34%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.10%	95.00%
CHEMBL227	P30556	Type-1 angiotensin II receptor	82.72%	99.53%
CHEMBL233	P35372	Mu opioid receptor	82.25%	97.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.47%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.33%	98.24%
CHEMBL1255126	O15151	Protein Mdm4	80.77%	90.20%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.26%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684926
• LOTUS: LTS0110012
• wikiData: Q104246206