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Mimengoside F

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 168ba54c-24e7-427e-b67b-c965b28c1e99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3/t22-,24+,25-,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
InChI Key JIHQJAJJWXKVPN-BBTOJCRJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 0.70

Synonyms

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(2S,3R,4S,5R)-2-((2R,3S,4R,5R,6S)-6-((2R,3R,4S,5S,6R)-2-(((3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl)oxy)-3,5-dihydroxy-6-methyloxan-4-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol
(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
RefChem:158923
664345-05-5
CHEMBL499514

2D Structure

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2D Structure of Mimengoside F

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.47% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.07% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.54% 97.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.36% 97.53%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.80% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.16% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.08% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.87% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.62% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.24% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.16% 95.83%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.15% 92.78%

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.
Buddleja officinalis

Cross-Links

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PubChem 21602032
NPASS NPC230948
ChEMBL CHEMBL499514
LOTUS LTS0115232
wikiData Q105129061