Iturin F2

Details

• Internal ID: 22f04117-7bee-47f6-b168-ac1fb74a75e0
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3S,6R,9R,12S,16R,19S,22R,25S,27R)-6,12,22-tris(2-amino-2-oxoethyl)-27-hydroxy-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/C51H80N12O15/c1-3-28(2)12-10-8-6-4-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t28?,30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1
• InChI Key: XJPJPGINMPTJPZ-QIGPMZCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀N₁₂O₁₅
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.58660989 g/mol
• Topological Polar Surface Area (TPSA): 457.00 Ų
• XlogP: -1.20

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	99.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.15%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.72%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.16%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.91%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.37%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.91%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.87%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.63%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.62%	82.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.04%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.33%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.59%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	90.03%	98.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.66%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.14%	93.00%
CHEMBL236	P41143	Delta opioid receptor	89.00%	99.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.42%	95.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.94%	94.01%
CHEMBL2514	O95665	Neurotensin receptor 2	86.45%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	86.22%	97.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.50%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.11%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590368
• LOTUS: LTS0188720
• wikiData: Q105329124