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[10-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-21-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 e918b945-f14a-47cf-a0aa-0371c04e1d81
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [10-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-21-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H90O24/c1-23-34(62)37(65)40(68)46(72-23)78-43-27(20-58)76-48(42(70)39(43)67)79-44-35(63)24(2)73-49(45(44)80-47-41(69)38(66)36(64)26(19-57)75-47)77-32-12-13-51(6)28(52(32,7)21-59)10-14-53(8)29(51)11-15-56-30-16-50(4,5)33(74-25(3)60)18-55(30,22-71-56)31(61)17-54(53,56)9/h11,15,23-24,26-49,57-59,61-70H,10,12-14,16-22H2,1-9H3
InChI Key CAIAEOHSJPVYCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O24
Molecular Weight 1147.30 g/mol
Exact Mass 1146.58220373 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-21-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.57% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.00% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.96% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.49% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.63% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.19% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.91% 91.07%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.49% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.49% 97.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.05% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 82.37% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.61% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.51% 95.89%

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.
Verbascum fruticulosum

Cross-Links

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PubChem 85166409
LOTUS LTS0190298
wikiData Q104951391