PlantaeDB Logo
Login Sign-up

2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

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

Top
Internal ID d5e889ec-a259-4d02-98ee-552829db4eb6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44O20/c1-4-12-14(6-20(35)36)16(28(43)45-3)9-47-30(12)53-33-27(42)25(40)23(38)19(50-33)11-46-21-7-15-13(5-2)31(48-10-17(15)29(44)51-21)52-32-26(41)24(39)22(37)18(8-34)49-32/h4-5,9-10,12-15,18-19,21-27,30-34,37-42H,1-2,6-8,11H2,3H3,(H,35,36)/t12-,13+,14+,15+,18-,19-,21+,22-,23-,24+,25+,26-,27-,30+,31+,32+,33+/m1/s1
InChI Key ZWGHYMXWGJTBGB-VEHQWJMJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H44O20
Molecular Weight 760.70 g/mol
Exact Mass 760.24259379 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -2.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(2S,3R,4S)-2-[(2S,3R,4S,5S,6R)-6-[[(3S,4aS,5S,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 95.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.07% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.48% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.34% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.04% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.31% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.30% 95.83%
CHEMBL1951 P21397 Monoamine oxidase A 85.93% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.02% 96.00%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 84.63% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.97% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.87% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.11% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 81.96% 92.50%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 162869178
LOTUS LTS0121234
wikiData Q105384919