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[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 d7130c8a-a4a0-4c6f-a6c2-45035627e216
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O)O
InChI InChI=1S/C59H94O28/c1-23-34(66)39(71)42(74)48(79-23)85-46-35(67)26(64)21-78-51(46)87-53(77)59-15-14-54(2,3)16-25(59)24-8-9-31-55(4)12-11-33(56(5,22-63)30(55)10-13-57(31,6)58(24,7)17-32(59)65)83-52-47(86-50-44(76)41(73)37(69)28(19-61)81-50)45(38(70)29(20-62)82-52)84-49-43(75)40(72)36(68)27(18-60)80-49/h8,22-23,25-52,60-62,64-76H,9-21H2,1-7H3
InChI Key FSDRBWRELBBTQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O28
Molecular Weight 1251.40 g/mol
Exact Mass 1250.59316234 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.63% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.48% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.21% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.49% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.94% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 86.89% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.97% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 84.33% 94.75%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL325 Q13547 Histone deacetylase 1 82.36% 95.92%
CHEMBL2581 P07339 Cathepsin D 81.63% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.44% 89.44%

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.
Thladiantha dubia

Cross-Links

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PubChem 14564478
LOTUS LTS0073351
wikiData Q105000598