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(2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3753e294-5370-4499-9e54-59513dcb7cc5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
SMILES (Canonical) CC1C(C(=O)NC(C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O1)CC3=CC=C(C=C3)O)CC(C)C)C)C(C)C)O)C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C4CCCN4C(=O)C(C)O
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@H]([C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O1)CC3=CC=C(C=C3)O)CC(C)C)C)C(C)C)O)C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]4CCCN4C(=O)[C@H](C)O
InChI InChI=1S/C54H83N7O15/c1-27(2)23-36-52(72)60-21-13-15-38(60)48(68)56-37(25-34-17-19-35(63)20-18-34)54(74)75-33(11)44(58-49(69)40(24-28(3)4)59(12)53(73)39-16-14-22-61(39)51(71)32(10)62)50(70)57-43(29(5)6)41(64)26-42(65)76-46(30(7)8)45(66)31(9)47(67)55-36/h17-20,27-33,36-41,43-44,46,62-64H,13-16,21-26H2,1-12H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)/t31-,32-,33+,36-,37-,38-,39+,40+,41-,43-,44-,46-/m0/s1
InChI Key GKTAFLYRHUALJI-BODLAWDASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H83N7O15
Molecular Weight 1070.30 g/mol
Exact Mass 1069.59471497 g/mol
Topological Polar Surface Area (TPSA) 308.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.91% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.56% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.87% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.01% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.65% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.17% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.54% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 93.39% 100.00%
CHEMBL204 P00734 Thrombin 93.21% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.75% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.70% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.47% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.25% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.99% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.62% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.94% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.74% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.22% 85.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.98% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.47% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.46% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.13% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 86.05% 97.05%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.53% 96.69%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.64% 96.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.96% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.05% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.87% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.33% 96.90%
CHEMBL268 P43235 Cathepsin K 82.26% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.12% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.54% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.51% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.96% 99.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.69% 92.88%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.22% 96.37%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Cross-Links

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PubChem 162893296
LOTUS LTS0119194
wikiData Q105010265