Microginin 761B

Details

• Internal ID: c2e562bd-3f0a-41e9-94ae-e050745c4168
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C37H52ClN5O10/c1-22(44)31(42-35(50)32(47)27(39)8-5-3-2-4-6-18-38)36(51)43-19-7-9-30(43)34(49)40-28(20-23-10-14-25(45)15-11-23)33(48)41-29(37(52)53)21-24-12-16-26(46)17-13-24/h10-17,22,27-32,44-47H,2-9,18-21,39H2,1H3,(H,40,49)(H,41,48)(H,42,50)(H,52,53)
• InChI Key: NWKXLGDOMIUDOE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂ClN₅O₁₀
• Molecular Weight: 762.30 g/mol
• Exact Mass: 761.3402706 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 21

Synonyms

• DTXSID501046959

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6084	60.84%
Caco-2	-	0.8911	89.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5438	54.38%
OATP2B1 inhibitior	+	0.5603	56.03%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8383	83.83%
P-glycoprotein inhibitior	+	0.7207	72.07%
P-glycoprotein substrate	+	0.7633	76.33%
CYP3A4 substrate	+	0.7097	70.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7774	77.74%
CYP3A4 inhibition	+	0.5061	50.61%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.7956	79.56%
CYP2D6 inhibition	-	0.8636	86.36%
CYP1A2 inhibition	-	0.8889	88.89%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8187	81.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5525	55.25%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6995	69.95%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.8864	88.64%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7648	76.48%
Acute Oral Toxicity (c)	III	0.6543	65.43%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	+	0.7247	72.47%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	+	0.6094	60.94%
Aromatase binding	+	0.5512	55.12%
PPAR gamma	+	0.7346	73.46%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5581	55.81%
Fish aquatic toxicity	+	0.8935	89.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.24%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.42%	100.00%
CHEMBL3837	P07711	Cathepsin L	98.39%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	97.74%	83.82%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.15%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL4123	P30989	Neurotensin receptor 1	96.68%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.93%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.59%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.12%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.82%	95.89%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.00%	95.52%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.98%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.77%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.64%	97.23%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	89.51%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.64%	93.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.33%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.22%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.68%	95.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.61%	96.03%
CHEMBL1255126	O15151	Protein Mdm4	87.32%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.17%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.85%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.46%	91.19%
CHEMBL230	P35354	Cyclooxygenase-2	86.34%	89.63%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.87%	93.99%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	84.14%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	83.92%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.64%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.48%	85.00%
CHEMBL249	P25103	Neurokinin 1 receptor	81.99%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.07%	95.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.97%	94.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.73%	83.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.37%	94.33%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.16%	91.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684933
• LOTUS: LTS0126211
• wikiData: Q104246237