Microphycin AL828

Details

• Internal ID: 0ec14eea-2a04-46ae-b55e-e28082165a46
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,9S,12S,18S,21S,24S)-18-[(2R)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
• InChI: InChI=1S/C40H60N8O11/c1-7-23(6)34-38(57)42-20-31(51)46-33(22(4)5)39(58)45-27(18-24-10-12-25(49)13-11-24)35(54)41-19-30(50)43-28(17-21(2)3)40(59)48-16-8-9-29(48)37(56)44-26(36(55)47-34)14-15-32(52)53/h10-13,21-23,26-29,33-34,49H,7-9,14-20H2,1-6H3,(H,41,54)(H,42,57)(H,43,50)(H,44,56)(H,45,58)(H,46,51)(H,47,55)(H,52,53)/t23-,26+,27+,28+,29+,33+,34+/m1/s1
• InChI Key: SSIHLNZUUQPOFJ-VYHNOVTMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀N₈O₁₁
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.43815476 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): -0.79
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

• DTXSID101334421

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8663	86.63%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6709	67.09%
OATP2B1 inhibitior	-	0.5789	57.89%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7529	75.29%
P-glycoprotein inhibitior	+	0.7388	73.88%
P-glycoprotein substrate	+	0.8731	87.31%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.8225	82.25%
CYP3A4 inhibition	-	0.9177	91.77%
CYP2C9 inhibition	-	0.9142	91.42%
CYP2C19 inhibition	-	0.8258	82.58%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.9526	95.26%
CYP2C8 inhibition	+	0.6796	67.96%
CYP inhibitory promiscuity	-	0.9560	95.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.7920	79.20%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4616	46.16%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8990	89.90%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7557	75.57%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.8199	81.99%
Androgen receptor binding	+	0.6513	65.13%
Thyroid receptor binding	+	0.5367	53.67%
Glucocorticoid receptor binding	-	0.4797	47.97%
Aromatase binding	+	0.6552	65.52%
PPAR gamma	+	0.7482	74.82%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8327	83.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.33%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.89%	90.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.81%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.55%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.16%	82.38%
CHEMBL4071	P08311	Cathepsin G	94.41%	94.64%
CHEMBL220	P22303	Acetylcholinesterase	94.22%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	94.22%	83.82%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	92.55%	99.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.46%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.73%	96.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.47%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.95%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.83%	90.71%
CHEMBL206	P03372	Estrogen receptor alpha	90.48%	97.64%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.19%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	90.12%	92.97%
CHEMBL1902	P62942	FK506-binding protein 1A	90.09%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.08%	91.71%
CHEMBL4616	Q92847	Ghrelin receptor	86.49%	92.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	86.23%	90.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.59%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.82%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.71%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	84.55%	94.75%
CHEMBL2443	P49862	Kallikrein 7	84.07%	94.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.45%	95.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.41%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.49%	85.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.64%	95.00%
CHEMBL4208	P20618	Proteasome component C5	81.58%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.26%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587984
• LOTUS: LTS0154819
• wikiData: Q104246186