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Grassypeptolide C

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 2511d166-8370-4b39-9b1f-c3798c4dd95c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43+,44+,45-,46+/m1/s1
InChI Key KUUZFDUZAFJFSJ-WLXMMAAGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C56H79N9O10S2
Molecular Weight 1102.40 g/mol
Exact Mass 1101.53913210 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 6.50

Synonyms

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DTXSID701047222
(2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-((1R)-1-hydroxyethyl)-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo(32.2.1.15,8.012,16)octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
(2R,5R,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
RefChem:144374
DTXCID201528835
(3S,4Z,7R,10R,11Z,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-((R)-1-hydroxyethyl)-17-isobutyl-30-isopropyl-2,16,23,24,29-pentamethyl-2,3,9,10,16,17,19,20,23,24,29,30,33,34,35,35a-hexadecahydro-1H,6H,13H,27H-4,7:11,14-di(azeno)pyrrolo(1,2-g)(1)oxa(13,20)dithia(4,7,10,17,24,27,30)heptaazacyclotritriacontin-1,8,15,18,21,25,28,31(7H,14H,22H)-octaone
Grabetaypeptolide C
CHEMBL1823870
CHEBI:199515

2D Structure

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2D Structure of Grassypeptolide C

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 99.71% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.00% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.00% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.58% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.31% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.19% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 92.03% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.80% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.72% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.57% 99.23%
CHEMBL1949 P62937 Cyclophilin A 88.25% 98.57%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.08% 96.31%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.16% 91.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.40% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.98% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.78% 93.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.25% 94.66%
CHEMBL4447 Q9Y337 Kallikrein 5 82.17% 87.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.10% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 81.77% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.38% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.89% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 80.51% 98.59%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.17% 95.00%

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 50907342
LOTUS LTS0205659
wikiData Q75066840