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[8-Methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate

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 771b2e53-f862-43ac-8149-edbeb5dfb6b9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [8-methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate
SMILES (Canonical) CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C3C(C4C3(C(=O)OC5CC6CC(CC5N6C)OC(=O)C(=CC(=O)OC7CC8CC(C(C7)N8C)OC4=O)C)C)C9=CC=CC=C9
SMILES (Isomeric) CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C3C(C4C3(C(=O)OC5CC6CC(CC5N6C)OC(=O)C(=CC(=O)OC7CC8CC(C(C7)N8C)OC4=O)C)C)C9=CC=CC=C9
InChI InChI=1S/C48H61N3O12/c1-8-24(2)43(53)61-36-18-28-17-32(23-34(36)50(28)6)60-45(55)41-40(26-12-10-9-11-13-26)42-46(56)62-37-19-27-15-30(21-33(37)49(27)5)58-39(52)14-25(3)44(54)59-31-16-29-20-38(35(22-31)51(29)7)63-47(57)48(41,42)4/h8-14,27-38,40-42H,15-23H2,1-7H3
InChI Key SFYKGMNTMLMWQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H61N3O12
Molecular Weight 872.00 g/mol
Exact Mass 871.42552439 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 5.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-Methyl-6-(2-methylbut-2-enoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.63% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.41% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.01% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.90% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.39% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.33% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.71% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.23% 94.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.92% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.16% 97.21%
CHEMBL3524 P56524 Histone deacetylase 4 84.04% 92.97%
CHEMBL1951 P21397 Monoamine oxidase A 83.80% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.44% 95.50%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.02% 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.
Schizanthus grahamii

Cross-Links

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PubChem 162985723
LOTUS LTS0265504
wikiData Q105252146