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N-(3-amino-3-oxoprop-1-en-2-yl)-17-ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(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 37560bf2-6a67-4dc3-8d70-304bb706f04c
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-17-ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(45)-tridecaene-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H38N14O11S3/c1-7-22-41-47-10-26(68-41)36(63)46-13-29-45-11-27(70-29)37(64)52-19(5)42-48-12-28(71-42)38(65)50-17(3)33(60)51-18(4)40-55-24(14-67-40)31-21(8-9-23(53-31)34(61)49-16(2)32(44)59)43-56-25(15-69-43)35(62)57-30(20(6)58)39(66)54-22/h7-12,14-15,19-20,30,58H,2-4,13H2,1,5-6H3,(H2,44,59)(H,46,63)(H,49,61)(H,50,65)(H,51,60)(H,52,64)(H,54,66)(H,57,62)
InChI Key XCZCYMWDHUIDCL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H38N14O11S3
Molecular Weight 1023.10 g/mol
Exact Mass 1022.20066160 g/mol
Topological Polar Surface Area (TPSA) 455.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-17-ethylidene-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-43,48-dioxa-9,46,47-trithia-3,13,16,19,23,26,30,33,37,40,45,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18,20,25,27,32,34,42(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
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 99.04% 95.71%
CHEMBL4040 P28482 MAP kinase ERK2 97.90% 83.82%
CHEMBL2243 O00519 Anandamide amidohydrolase 97.54% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.92% 93.03%
CHEMBL1829 O15379 Histone deacetylase 3 96.59% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.58% 89.34%
CHEMBL3038469 P24941 CDK2/Cyclin A 96.28% 91.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.73% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.66% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.21% 93.10%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.68% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 92.66% 80.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.63% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.47% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.78% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.94% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.65% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.54% 88.42%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.21% 85.30%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.09% 89.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.76% 95.50%
CHEMBL261 P00915 Carbonic anhydrase I 88.68% 96.76%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.52% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.46% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.66% 93.00%
CHEMBL4208 P20618 Proteasome component C5 85.48% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.01% 92.88%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.23% 87.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.49% 96.67%
CHEMBL2535 P11166 Glucose transporter 81.76% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.11% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 80.69% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 80.58% 98.03%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.56% 96.28%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 80.36% 97.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.32% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.28% 96.90%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.26% 92.26%
CHEMBL4530 P00488 Coagulation factor XIII 80.14% 96.00%

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 139585615
LOTUS LTS0117782
wikiData Q77483659