(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: bdb66002-417e-4d05-bd5e-560e7090a4b8
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC(C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• SMILES (Isomeric): C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC(C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
• InChI: InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36+,37-,38-,39-,41+/m0/s1
• InChI Key: GLDUYXHQWLQPRR-JKUQGWAOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₃N₇O₁₂
• Molecular Weight: 952.10 g/mol
• Exact Mass: 951.53172079 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 4.80

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
CHEMBL4040	P28482	MAP kinase ERK2	99.89%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.22%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.36%	91.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.51%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.74%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.32%	90.08%
CHEMBL3837	P07711	Cathepsin L	86.39%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.88%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	83.15%	90.20%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.79%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.59%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.30%	93.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.83%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102580315
• LOTUS: LTS0163689
• wikiData: Q104246632