Gymnopeptide A

Details

• Internal ID: f0c67bda-7fc6-451c-80a1-b5431b7bb217
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,51S,54S)-33-(hydroxymethyl)-1,4,7,13,15,19,25,31,37,39,43,45,49,54-tetradecamethyl-3,9,12,18,21,24,27,30,36,42,51-undeca(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazacyclotetrapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecone
• SMILES (Canonical): CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(CC(=O)N1)C)C(C)C)C)C)C(C)C)C)C)C(C)C)C(C)C)C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)CO)C(C)C)C)C)C(C)C)C
• SMILES (Isomeric): C[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N1)C)C(C)C)C)C)C(C)C)C)C)C(C)C)C(C)C)C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)CO)C(C)C)C)C)C(C)C)C
• InChI: InChI=1S/C84H150N18O19/c1-40(2)58-80(117)93(27)37-56(104)85-51(23)76(113)97(31)62(44(9)10)70(107)86-52(24)77(114)98(32)64(46(13)14)72(109)88-55(39-103)79(116)100(34)66(48(17)18)74(111)91-61(43(7)8)83(120)102(36)67(49(19)20)75(112)92-60(42(5)6)82(119)101(35)63(45(11)12)71(108)87-53(25)78(115)99(33)65(47(15)16)73(110)90-59(41(3)4)81(118)94(28)38-57(105)96(30)68(50(21)22)84(121)95(29)54(26)69(106)89-58/h40-55,58-68,103H,37-39H2,1-36H3,(H,85,104)(H,86,107)(H,87,108)(H,88,109)(H,89,106)(H,90,110)(H,91,111)(H,92,112)/t51-,52-,53-,54-,55-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChI Key: UKMCVIMJRQDJCZ-XBELMMIXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₄H₁₅₀N₁₈O₁₉
• Molecular Weight: 1716.20 g/mol
• Exact Mass: 1715.13246463 g/mol
• Topological Polar Surface Area (TPSA): 456.00 Ų
• XlogP: 6.60

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	98.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL1949	P62937	Cyclophilin A	96.41%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.42%	90.08%
CHEMBL4072	P07858	Cathepsin B	93.38%	93.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	90.92%	88.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.52%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.11%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.53%	94.66%
CHEMBL299	P17252	Protein kinase C alpha	88.35%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.70%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	86.20%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	84.85%	98.59%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.40%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	84.39%	96.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.86%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.09%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132562359
• LOTUS: LTS0197812
• wikiData: Q77570082