(2E,5R,6S,9S,12S,13R,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

Details

• Internal ID: a2a3dcb2-066b-4bce-b611-351262aadcd7
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2E,5R,6S,9S,12S,13R,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
• SMILES (Canonical): CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)C(C)C)C)C(=O)O
• SMILES (Isomeric): C/C=C/1\C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)C(C)C)C)C(=O)O
• InChI: InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10+/t24-,25+,26-,28-,29+,31-,33-,34+/m0/s1
• InChI Key: GIRIHYQVGVTBIP-UVKHWTGQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₇N₅O₁₀
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.41054303 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 3.90

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	99.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.99%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.70%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.30%	91.71%
CHEMBL4040	P28482	MAP kinase ERK2	94.40%	83.82%
CHEMBL3837	P07711	Cathepsin L	93.71%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.67%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.49%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.57%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	90.49%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.99%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.56%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.84%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.55%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.95%	88.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.47%	92.67%
CHEMBL226	P30542	Adenosine A1 receptor	82.65%	95.93%
CHEMBL2535	P11166	Glucose transporter	81.70%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.63%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102400711
• LOTUS: LTS0209196
• wikiData: Q105009171