Feglymycin

Details

• Internal ID: 87c11232-dba5-4a1d-8665-a78767482281
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• InChI: InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)
• InChI Key: QJQKBRUTBCTBKE-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₅H₉₇N₁₃O₃₀
• Molecular Weight: 1900.90 g/mol
• Exact Mass: 1900.6497836 g/mol
• Topological Polar Surface Area (TPSA): 733.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 29
• H-Bond Donor: 29
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9156	91.56%
Caco-2	-	0.8564	85.64%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6645	66.45%
OATP2B1 inhibitior	-	0.7210	72.10%
OATP1B1 inhibitior	+	0.8739	87.39%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9186	91.86%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.7204	72.04%
CYP3A4 substrate	+	0.6086	60.86%
CYP2C9 substrate	-	0.5951	59.51%
CYP2D6 substrate	-	0.7951	79.51%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.8959	89.59%
CYP2C8 inhibition	+	0.5236	52.36%
CYP inhibitory promiscuity	-	0.9276	92.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7956	79.56%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8657	86.57%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7200	72.00%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4693	46.93%
Acute Oral Toxicity (c)	III	0.7047	70.47%
Estrogen receptor binding	+	0.6054	60.54%
Androgen receptor binding	+	0.7990	79.90%
Thyroid receptor binding	+	0.7503	75.03%
Glucocorticoid receptor binding	+	0.7578	75.78%
Aromatase binding	+	0.7019	70.19%
PPAR gamma	+	0.7760	77.60%
Honey bee toxicity	-	0.8769	87.69%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7456	74.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL4072	P07858	Cathepsin B	96.17%	93.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.94%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	94.20%	90.20%
CHEMBL4422	O14842	Free fatty acid receptor 1	94.18%	93.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.67%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	92.51%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.42%	100.00%
CHEMBL3837	P07711	Cathepsin L	91.91%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.65%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.32%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.54%	95.93%
CHEMBL236	P41143	Delta opioid receptor	88.15%	99.35%
CHEMBL2535	P11166	Glucose transporter	88.06%	98.75%
CHEMBL3468	P55210	Caspase-7	87.83%	95.68%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.08%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.06%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.86%	92.80%
CHEMBL3776	Q14790	Caspase-8	85.74%	97.06%
CHEMBL2514	O95665	Neurotensin receptor 2	85.64%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	83.73%	93.31%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.63%	98.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.94%	94.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.76%	98.75%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.37%	89.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16198635
• LOTUS: LTS0269153
• wikiData: Q1401147