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methyl (2S)-2-acetyloxy-2-[(1R,3R,4R,5R,10S,12R,14R,15R,16S,18S,19R,20S,22R)-3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

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 5169105a-99c6-4efe-b753-ad34288405c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl (2S)-2-acetyloxy-2-[(1R,3R,4R,5R,10S,12R,14R,15R,16S,18S,19R,20S,22R)-3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate
SMILES (Canonical) CC(=O)OC1CC23C4(C(C5(CC4(C(C5OC(=O)C)(C6C2(C7=CC(=O)OC(C17C)C8=COC=C8)OC(O6)(O3)C)OC(=O)C)O)C)C(C(=O)OC)OC(=O)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@]23[C@]4([C@@H]([C@@]5(C[C@]4([C@@]([C@@H]5OC(=O)C)([C@H]6[C@]2(C7=CC(=O)O[C@@H]([C@@]17C)C8=COC=C8)O[C@](O6)(O3)C)OC(=O)C)O)C)[C@@H](C(=O)OC)OC(=O)C)C
InChI InChI=1S/C37H42O17/c1-16(38)47-22-13-35-32(7)25(24(27(43)45-9)48-17(2)39)30(5)15-34(32,44)37(51-19(4)41,28(30)49-18(3)40)29-36(35,54-33(8,52-29)53-35)21-12-23(42)50-26(31(21,22)6)20-10-11-46-14-20/h10-12,14,22,24-26,28-29,44H,13,15H2,1-9H3/t22-,24+,25-,26-,28-,29-,30+,31-,32+,33-,34+,35-,36+,37-/m1/s1
InChI Key CKITUUDKMFQONB-KLBMTJMUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O17
Molecular Weight 758.70 g/mol
Exact Mass 758.24219987 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-acetyloxy-2-[(1R,3R,4R,5R,10S,12R,14R,15R,16S,18S,19R,20S,22R)-3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

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 99.83% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 99.61% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.91% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.22% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.90% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.43% 92.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.23% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 100.00%

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.
Xylocarpus granatum

Cross-Links

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PubChem 157606158
LOTUS LTS0079998
wikiData Q104962398