[19,21,22-Triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate

Details

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Internal ID e67dc52c-1386-404e-890a-6de11fcac1ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate
SMILES (Canonical) CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C6=CC=CC=C6)O3)(C)O)OC(=O)C1(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C6=CC=CC=C6)O3)(C)O)OC(=O)C1(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C48H51NO19/c1-24-31-19-20-49-21-32(31)42(56)61-22-44(6)33-34(62-26(3)51)38(63-27(4)52)47(23-60-25(2)50)39(64-28(5)53)35(65-40(54)29-15-11-9-12-16-29)37(67-43(57)45(24,7)58)46(8,59)48(47,68-44)36(33)66-41(55)30-17-13-10-14-18-30/h9-21,24,33-39,58-59H,22-23H2,1-8H3
InChI Key PVKZQXLGBGZQOB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H51NO19
Molecular Weight 945.90 g/mol
Exact Mass 945.30552840 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [19,21,22-Triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate

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
CHEMBL221 P23219 Cyclooxygenase-1 98.53% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.05% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.54% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.16% 81.11%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.71% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.41% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 93.41% 91.49%
CHEMBL2996 Q05655 Protein kinase C delta 92.26% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.85% 93.00%
CHEMBL5028 O14672 ADAM10 88.83% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.56% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.28% 89.44%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.00% 83.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.34% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.62% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.43% 94.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.98% 87.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.68% 82.69%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.54% 91.43%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.52% 89.34%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 85389174
LOTUS LTS0146984
wikiData Q105215490