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2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R,3R)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic 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 b9273e6f-87e1-4a28-bb5b-1e0268014981
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R,3R)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
SMILES (Canonical) CCC(C)(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS(=O)(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)C(N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)C(C(C)(C)C)NC(=O)C5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)C(C)NC=O
SMILES (Isomeric) CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@@H]([C@@H](C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC=O
InChI InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35-117(113,114)115)63(103)88-55-39(5)116-72(112)47(33-53(97)98)85-65(105)50-21-16-30-93(50)70(110)54(37(2)3)87-64(104)49(27-28-52(77)96)92(11)69(55)109/h13-14,18-19,23-26,34,36-39,45-51,54-59,81,99H,12,15-17,20-22,27-33,35H2,1-11H3,(H2,77,96)(H,82,95)(H,83,102)(H,84,108)(H,85,105)(H,86,101)(H,87,104)(H,88,103)(H,89,100)(H,90,106)(H,91,107)(H,97,98)(H4,78,79,80)(H,113,114,115)/t38-,39-,45+,46-,47-,48-,49+,50+,51+,54-,55+,56-,57-,58+,59-/m1/s1
InChI Key GUGALNGMVNRENE-RENFRXRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H109BrN18O22S
Molecular Weight 1726.70 g/mol
Exact Mass 1724.68679 g/mol
Topological Polar Surface Area (TPSA) 622.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2R,3R)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic 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
CHEMBL333 P08253 Matrix metalloproteinase-2 99.98% 96.31%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.35% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.34% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 99.31% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 99.29% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 99.25% 92.12%
CHEMBL261 P00915 Carbonic anhydrase I 99.17% 96.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.93% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.71% 96.61%
CHEMBL3729 P22748 Carbonic anhydrase IV 97.61% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.50% 88.42%
CHEMBL259 P32245 Melanocortin receptor 4 97.11% 95.38%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.05% 82.38%
CHEMBL325 Q13547 Histone deacetylase 1 97.04% 95.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.81% 85.14%
CHEMBL4644 P41968 Melanocortin receptor 3 95.84% 99.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.60% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.39% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.38% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.29% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 95.20% 97.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.20% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.90% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 94.89% 94.75%
CHEMBL4073 P09237 Matrix metalloproteinase 7 94.88% 97.56%
CHEMBL1914 P06276 Butyrylcholinesterase 94.22% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 94.19% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.08% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.77% 97.23%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.45% 98.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.44% 90.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.38% 88.56%
CHEMBL5028 O14672 ADAM10 92.68% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.37% 89.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.98% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.00% 93.03%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.80% 91.81%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.58% 94.50%
CHEMBL2514 O95665 Neurotensin receptor 2 90.52% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 89.96% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL4801 P29466 Caspase-1 89.24% 96.85%
CHEMBL283 P08254 Matrix metalloproteinase 3 89.00% 97.29%
CHEMBL2535 P11166 Glucose transporter 88.77% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.54% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.74% 97.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.69% 95.69%
CHEMBL230 P35354 Cyclooxygenase-2 87.50% 89.63%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.35% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.31% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.26% 96.00%
CHEMBL4393 P39900 Matrix metalloproteinase 12 86.11% 92.22%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.55% 92.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.05% 96.11%
CHEMBL1781 P11387 DNA topoisomerase I 84.93% 97.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.74% 95.56%
CHEMBL205 P00918 Carbonic anhydrase II 83.11% 98.44%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.85% 98.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.01% 99.18%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.21% 82.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.57% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.35% 93.00%

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 162852868
LOTUS LTS0127365
wikiData Q105020110