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2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-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 165a74b0-6cd0-4724-a77d-885f09f11783
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(=O)C)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)OC)C(C)(C)O
SMILES (Isomeric) C/C=C\1/C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(=O)C)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)OC)C(C)(C)O
InChI InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-
InChI Key DOYFHLROJAEHDR-BCTCXFRGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H49N13O10S6
Molecular Weight 1172.40 g/mol
Exact Mass 1171.20496185 g/mol
Topological Polar Surface Area (TPSA) 501.00 Ų
XlogP 3.70

Synonyms

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RefChem:195685
YM266184
YM 266184
SCHEMBL30083772
CHEBI:203980

2D Structure

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2D Structure of 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-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
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.95% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.76% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.37% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.81% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.51% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.99% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.91% 96.90%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.89% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 89.70% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 88.73% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.31% 97.53%
CHEMBL255 P29275 Adenosine A2b receptor 88.09% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.52% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.99% 91.24%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.71% 92.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.64% 90.17%
CHEMBL3384 Q16512 Protein kinase N1 86.08% 80.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.30% 89.67%
CHEMBL230 P35354 Cyclooxygenase-2 83.79% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.76% 92.62%
CHEMBL1801 P00747 Plasminogen 83.37% 92.44%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.05% 95.64%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.04% 96.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.83% 91.07%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.80% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.71% 93.56%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.06% 81.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.29% 98.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.20% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.08% 100.00%

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 101237084
LOTUS LTS0129794
wikiData Q77382550