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(3S,4S,7Z,10S,14S)-4-[[(2S,3R)-6-amino-2-[[(2S,4S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid

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 d52f274d-8fe6-4f91-a5be-97dd783b3fe5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,4S,7Z,10S,14S)-4-[[(2S,3R)-6-amino-2-[[(2S,4S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46Cl3N7O11/c1-12(2)25-23(30(49)39-17(10-32)28(47)38-16(31(50)51)8-14-20(52-25)9-19(43)24(14)45)41-29(48)22(18(42)5-4-6-35)40-27(46)15(37-21(44)11-36)7-13(3)26(33)34/h10,12-13,15-16,18-19,22-23,25-26,42-43H,4-9,11,35-36H2,1-3H3,(H,37,44)(H,38,47)(H,39,49)(H,40,46)(H,41,48)(H,50,51)/b17-10-/t13-,15-,16-,18+,19-,22-,23-,25-/m0/s1
InChI Key CXRDSRIJUGVZRD-CDOCWQJQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46Cl3N7O11
Molecular Weight 799.10 g/mol
Exact Mass 797.232088 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S,7Z,10S,14S)-4-[[(2S,3R)-6-amino-2-[[(2S,4S)-2-[(2-aminoacetyl)amino]-5,5-dichloro-4-methylpentanoyl]amino]-3-hydroxyhexanoyl]amino]-7-(chloromethylidene)-14-hydroxy-5,8,13-trioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.3.0]pentadec-1(12)-ene-10-carboxylic acid

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
CHEMBL4040 P28482 MAP kinase ERK2 99.26% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL3837 P07711 Cathepsin L 98.61% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 98.12% 92.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.42% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.82% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.81% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.32% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.77% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.73% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.47% 88.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.79% 90.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.11% 95.58%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.99% 89.50%
CHEMBL230 P35354 Cyclooxygenase-2 92.43% 89.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.22% 97.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.03% 98.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.46% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.96% 96.95%
CHEMBL2514 O95665 Neurotensin receptor 2 87.82% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.01% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.01% 97.23%
CHEMBL226 P30542 Adenosine A1 receptor 86.84% 95.93%
CHEMBL236 P41143 Delta opioid receptor 86.82% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.18% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.96% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.90% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.88% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.61% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.14% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.03% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 82.96% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.52% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.39% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 82.29% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.18% 96.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.16% 93.00%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.52% 97.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.21% 94.66%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.05% 85.11%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.02% 96.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.43% 93.18%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.43% 96.11%
CHEMBL4801 P29466 Caspase-1 80.07% 96.85%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162917726
LOTUS LTS0218026
wikiData Q104972060