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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21Z)-30-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-9,52-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-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 b371b01a-2d1e-47c3-ab71-97b39d8b6943
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21Z)-30-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-9,52-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)NC(=C(C)OC)C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)N/C(=C(/C)\OC)/C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)O
InChI InChI=1S/C59H55N13O19S5/c1-20(46(60)76)61-47(77)29-17-95-55(66-29)40-34(74)10-25-39(68-40)28-15-93-53(63-28)27-14-89-57(82)42-26-13-87-43(44(91-35-11-59(5,84)45(75)23(4)90-35)58(83)88-12-24-8-7-9-33(36(24)26)72(42)85)41(56-67-30(18-96-56)48(78)62-27)71-50(80)32-19-94-54(65-32)38(22(3)86-6)70-51(81)37(21(2)73)69-49(79)31-16-92-52(25)64-31/h7-10,15-19,21,23,27,35,37,41,43-45,73-75,84-85H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,62,78)(H,69,79)(H,70,81)(H,71,80)/b38-22-
InChI Key UZZVXLOCAWZSCJ-BIKKEBSBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H55N13O19S5
Molecular Weight 1410.50 g/mol
Exact Mass 1409.23407244 g/mol
Topological Polar Surface Area (TPSA) 603.00 Ų
XlogP 2.80

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)-2-[(21Z)-30-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-9,52-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.28% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.20% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 98.14% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.46% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.22% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.06% 85.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.04% 83.10%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.79% 97.53%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 94.65% 80.96%
CHEMBL213 P08588 Beta-1 adrenergic receptor 94.64% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.20% 91.24%
CHEMBL3384 Q16512 Protein kinase N1 94.16% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.01% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.49% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.04% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.67% 96.21%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.48% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 91.04% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.53% 93.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.33% 95.58%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.92% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.92% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.60% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.64% 92.88%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.50% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.45% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.93% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.71% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.42% 97.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.18% 96.67%
CHEMBL3474 P14555 Phospholipase A2 group IIA 84.13% 94.05%
CHEMBL2535 P11166 Glucose transporter 83.90% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.30% 90.71%
CHEMBL4531 P17931 Galectin-3 80.73% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.54% 100.00%

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 136709106
LOTUS LTS0084875
wikiData Q105282568