MC-(H2)YR

Details

• Internal ID: c65b8ef5-2eea-4b66-bd44-302486c78a65
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-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)CC2=CCC(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)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)CC2=CC[C@H](C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
• InChI: InChI=1S/C52H74N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-19,21,25,29-32,36-41,43,63H,6,12,15,20,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39+,40-,41-,43+/m0/s1
• InChI Key: BYGCVEXGEJFNCQ-JPSVLHQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₄N₁₀O₁₃
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.54368245 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 1.30

Synonyms

• (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
• RefChem:156045
• (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-guanidinopropyl)-8-(((R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• CHEBI:214295
• DTXSID401046801
• NS00114580

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	99.97%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.51%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.46%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.50%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.82%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.35%	99.17%
CHEMBL3837	P07711	Cathepsin L	92.21%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.94%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.65%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.30%	91.71%
CHEMBL4644	P41968	Melanocortin receptor 3	88.93%	99.52%
CHEMBL1255126	O15151	Protein Mdm4	88.66%	90.20%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.37%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.07%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.60%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.93%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.64%	98.75%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	81.78%	95.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.49%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.23%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.21%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.50%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	80.40%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683858
• LOTUS: LTS0037744
• wikiData: Q104246677