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[(4R,5S,6R,7R,9S,19E,21S,24R,25S,26R,27R,44R,45R)-6,25,26-triacetyloxy-45-hydroxy-40,43-dimethoxy-9,21,45-trimethyl-2,12,22,30-tetraoxo-3,8,11,23,29,38-hexaoxa-17,33-diazaoctacyclo[37.2.2.14,27.17,24.05,9.07,27.013,18.031,36]pentatetraconta-1(41),13(18),14,16,19,31(36),32,34,39,42-decaen-44-yl] 2-acetyloxy-2-methylpropanoate

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 84f5e032-c024-4e44-bf45-83a374f0d324
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(4R,5S,6R,7R,9S,19E,21S,24R,25S,26R,27R,44R,45R)-6,25,26-triacetyloxy-45-hydroxy-40,43-dimethoxy-9,21,45-trimethyl-2,12,22,30-tetraoxo-3,8,11,23,29,38-hexaoxa-17,33-diazaoctacyclo[37.2.2.14,27.17,24.05,9.07,27.013,18.031,36]pentatetraconta-1(41),13(18),14,16,19,31(36),32,34,39,42-decaen-44-yl] 2-acetyloxy-2-methylpropanoate
SMILES (Canonical) CC1C=CC2=C(C=CC=N2)C(=O)OCC3(C4C5C(C6(COC(=O)C7=C(COC8=C(C=C(C=C8OC)C(=O)O5)OC)C=CN=C7)C(C(C(C(C6(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)OC(=O)C)C
SMILES (Isomeric) C[C@H]1/C=C/C2=C(C=CC=N2)C(=O)OC[C@@]3([C@H]4[C@@H]5[C@@H]([C@]6(COC(=O)C7=C(COC8=C(C=C(C=C8OC)C(=O)O5)OC)C=CN=C7)[C@H]([C@@H]([C@H]([C@@]([C@@]6([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)OC(=O)C)C
InChI InChI=1S/C54H58N2O23/c1-25-14-15-34-32(13-12-17-56-34)47(63)70-23-51(8)37-39-43(77-49(65)50(6,7)78-29(5)60)53(24-71-48(64)33-21-55-18-16-30(33)22-69-38-35(67-10)19-31(46(62)75-39)20-36(38)68-11)44(74-28(4)59)40(72-26(2)57)42(76-45(25)61)52(9,66)54(53,79-51)41(37)73-27(3)58/h12-21,25,37,39-44,66H,22-24H2,1-11H3/b15-14+/t25-,37-,39+,40+,41+,42+,43-,44-,51+,52+,53+,54+/m0/s1
InChI Key UPRBGLBIQADMJX-PBJOBLCLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H58N2O23
Molecular Weight 1103.00 g/mol
Exact Mass 1102.34303610 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4R,5S,6R,7R,9S,19E,21S,24R,25S,26R,27R,44R,45R)-6,25,26-triacetyloxy-45-hydroxy-40,43-dimethoxy-9,21,45-trimethyl-2,12,22,30-tetraoxo-3,8,11,23,29,38-hexaoxa-17,33-diazaoctacyclo[37.2.2.14,27.17,24.05,9.07,27.013,18.031,36]pentatetraconta-1(41),13(18),14,16,19,31(36),32,34,39,42-decaen-44-yl] 2-acetyloxy-2-methylpropanoate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.82% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 99.46% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.59% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 98.28% 96.00%
CHEMBL2581 P07339 Cathepsin D 98.14% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.91% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.84% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.77% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.75% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.05% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.62% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.57% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.50% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.57% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.50% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.49% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.13% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.78% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.74% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.06% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.74% 91.07%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.27% 96.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.26% 94.42%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.68% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 84.21% 92.38%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.03% 99.09%
CHEMBL5747 Q92793 CREB-binding protein 83.83% 95.12%
CHEMBL5028 O14672 ADAM10 83.67% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 82.78% 97.05%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.89% 96.39%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.64% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.56% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.74% 96.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.72% 98.00%

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.
Catha edulis

Cross-Links

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PubChem 163058279
LOTUS LTS0017295
wikiData Q105276953