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[2-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 c78927e8-58e4-4a96-ba17-ca14728996b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [2-[3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O)O
InChI InChI=1S/C45H74O15/c1-22-31(51)35(60-39-34(54)36(57-23(2)49)32(52)27(19-46)58-39)33(53)38(56-22)59-30-11-12-41(5)28(42(30,6)20-47)10-13-43(7)37(41)26(55-9)16-24-25-17-40(3,4)14-15-45(25,21-48)29(50)18-44(24,43)8/h16,22,25-39,46-48,50-54H,10-15,17-21H2,1-9H3
InChI Key LRKUEOZEWAFWNQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O15
Molecular Weight 855.10 g/mol
Exact Mass 854.50277165 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.42% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.61% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.00% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.78% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.74% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.50% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.80% 95.56%
CHEMBL5028 O14672 ADAM10 82.35% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.08% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.87% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.67% 92.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.85% 81.11%

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.
Bupleurum marginatum

Cross-Links

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PubChem 73818268
LOTUS LTS0131541
wikiData Q105156185