[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Details

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Internal ID b1abb982-052d-4d46-b2db-77db455dd0c8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILES (Canonical) CCC(=O)N1CCCNC(=O)CC(NCCC(C1)OC(=O)C)C2=CC=C(C=C2)OC3C(C(C(C(O3)C)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)O)O)O
SMILES (Isomeric) CCC(=O)N1CCCNC(=O)C[C@H](NCC[C@@H](C1)OC(=O)C)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC=CC=C5)O)O)O
InChI InChI=1S/C40H55N3O15/c1-4-31(46)43-18-8-16-42-30(45)19-28(41-17-15-27(20-43)55-23(3)44)24-11-13-26(14-12-24)56-40-37(35(50)32(47)22(2)54-40)58-39-36(51)34(49)33(48)29(57-39)21-53-38(52)25-9-6-5-7-10-25/h5-7,9-14,22,27-29,32-37,39-41,47-51H,4,8,15-21H2,1-3H3,(H,42,45)/t22-,27-,28-,29+,32-,33-,34-,35+,36+,37+,39-,40-/m0/s1
InChI Key DRLCTHNUDWWNCQ-FWADDONUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H55N3O15
Molecular Weight 817.90 g/mol
Exact Mass 817.36331806 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[4-[(2S,11S)-11-acetyloxy-4-oxo-9-propanoyl-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.10% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.98% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.05% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.65% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.76% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.90% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.44% 99.23%
CHEMBL4208 P20618 Proteasome component C5 88.74% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.90% 83.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.65% 95.58%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.49% 83.57%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.14% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.73% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 86.67% 95.93%
CHEMBL5028 O14672 ADAM10 86.50% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.51% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.99% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 82.46% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.97% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.31% 92.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.06% 87.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.92% 96.39%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.10% 95.83%

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.
Meehania urticifolia

Cross-Links

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PubChem 163103888
LOTUS LTS0203083
wikiData Q104987457