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(14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-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 d1fd4156-22dc-42b7-a09a-dd5b302e6fd1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1
InChI Key KTTCPCJHFLBGGO-VCRNNKNOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H50N16O16S2
Molecular Weight 1231.20 g/mol
Exact Mass 1230.30321192 g/mol
Topological Polar Surface Area (TPSA) 528.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14S,17Z,24R,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-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
CHEMBL2243 O00519 Anandamide amidohydrolase 98.49% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.65% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 96.60% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.80% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.62% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.19% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.63% 91.24%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.72% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.45% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.09% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.43% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 87.98% 94.75%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.67% 96.47%
CHEMBL2581 P07339 Cathepsin D 86.94% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.68% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.20% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.18% 96.47%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.98% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.70% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.49% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.41% 86.92%
CHEMBL1628481 P35414 Apelin receptor 83.40% 97.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.32% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.17% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.94% 96.21%
CHEMBL4208 P20618 Proteasome component C5 80.75% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.48% 93.00%

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 139588144
LOTUS LTS0132588
wikiData Q105145953