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(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic 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 f04c8b41-b6da-4230-89e2-0a76fe2f1c20
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
SMILES (Canonical) CCCCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
SMILES (Isomeric) CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI InChI=1S/C47H74N10O13/c1-8-9-10-13-35(59)51-31(19-21-37(61)62)41(64)55-39-27(6)70-46(69)38(26(4)5)54-42(65)33(24-28-14-16-29(58)17-15-28)56(7)45(68)34(23-25(2)3)57-36(60)20-18-32(44(57)67)53-40(63)30(52-43(39)66)12-11-22-50-47(48)49/h14-17,25-27,30-34,36,38-39,58,60H,8-13,18-24H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)/t27-,30+,31+,32+,33+,34+,36-,38+,39+/m1/s1
InChI Key IJAPBAZLQXFSLT-MYAMMQBASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74N10O13
Molecular Weight 987.10 g/mol
Exact Mass 986.54368245 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 1.90

Synonyms

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DTXSID701335441
914606-79-4

2D Structure

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2D Structure of (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic 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
CHEMBL2581 P07339 Cathepsin D 99.93% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.34% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.70% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.37% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.60% 93.00%
CHEMBL3837 P07711 Cathepsin L 94.54% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.46% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.49% 92.08%
CHEMBL236 P41143 Delta opioid receptor 93.37% 99.35%
CHEMBL4644 P41968 Melanocortin receptor 3 92.67% 99.52%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.61% 93.56%
CHEMBL1949 P62937 Cyclophilin A 91.73% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.51% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.46% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL4072 P07858 Cathepsin B 90.77% 93.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.54% 90.93%
CHEMBL4608 P33032 Melanocortin receptor 5 90.15% 97.00%
CHEMBL259 P32245 Melanocortin receptor 4 89.74% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.99% 89.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.92% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.93% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.73% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.19% 95.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.04% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.58% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.37% 93.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.15% 92.88%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.71% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.62% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.44% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.34% 97.14%
CHEMBL3891 P07384 Calpain 1 85.27% 93.04%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.26% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.85% 92.32%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.03% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.87% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 82.30% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.35% 91.19%
CHEMBL3776 Q14790 Caspase-8 80.92% 97.06%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.62% 85.00%

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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There are no matching plants.

Cross-Links

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PubChem 44448129
LOTUS LTS0135562
wikiData Q105113866