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Methyl 14,23-diacetyloxy-7-hydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-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 247d36c8-3390-444b-b7f1-efe410cbe382
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 14,23-diacetyloxy-7-hydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)OC(=O)C)O)C)C)(C(=O)OC)OC)C)OC(=O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)OC(=O)C)O)C)C)(C(=O)OC)OC)C)OC(=O)C
InChI InChI=1S/C37H48O15/c1-10-17(2)27(40)49-22-14-21(48-18(3)38)31(5)15-46-24-25(31)34(22)16-47-36(44-9,29(41)43-8)28(34)32(6)26(24)52-33(7)20-13-23(37(32,33)42)50-30-35(20,11-12-45-30)51-19(4)39/h10-12,20-26,28,30,42H,13-16H2,1-9H3
InChI Key IFDBQDQJQMSEDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O15
Molecular Weight 732.80 g/mol
Exact Mass 732.29932082 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 14,23-diacetyloxy-7-hydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.87% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.84% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.38% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.66% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.57% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.46% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 86.02% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.91% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.40% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.38% 95.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.24% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL5028 O14672 ADAM10 84.03% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.75% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.55% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.80% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.59% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.42% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.22% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.39% 97.09%

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.
Melia azedarach

Cross-Links

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PubChem 85246156
LOTUS LTS0023284
wikiData Q105112089