Iturin A-8

Details

• Internal ID: 5daf808c-4c94-4774-9a4d-7c877847fc6a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• InChI: InChI=1S/C51H80N12O14/c1-3-29(2)13-10-8-6-4-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74)/t29?,31-,33+,34-,35+,36-,37-,38+,39+/m1/s1
• InChI Key: SYWSRNVDWIDEAD-KVGPBQSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀N₁₂O₁₄
• Molecular Weight: 1085.30 g/mol
• Exact Mass: 1084.59169527 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -0.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.13%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.43%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.37%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.65%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.61%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.85%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.78%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	93.66%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.71%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.98%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.03%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.70%	82.69%
CHEMBL2514	O95665	Neurotensin receptor 2	86.94%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	86.13%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.08%	95.00%
CHEMBL236	P41143	Delta opioid receptor	84.95%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.54%	95.50%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.01%	94.01%
CHEMBL2996	Q05655	Protein kinase C delta	82.24%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.39%	97.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.31%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.27%	99.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.26%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10866068
• LOTUS: LTS0083906
• wikiData: Q77518098