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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 52a73bda-5208-4683-a765-5d9931ed080f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-41-37(61)34(58)31(55)26(66-41)19-63-39-35(59)32(56)29(53)24(17-49)64-39)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(52)38(45(4,20-51)27(44)9-10-47(28,46)6)67-40-36(60)33(57)30(54)25(18-50)65-40/h7,22-41,49-61H,8-20H2,1-6H3
InChI Key UAUGNOZZMKTWJB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O20
Molecular Weight 975.10 g/mol
Exact Mass 974.50864487 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 98.93% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.41% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.52% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.42% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.65% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.56% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.69% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.68% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.58% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.16% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.49% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.89% 91.07%
CHEMBL2581 P07339 Cathepsin D 81.55% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.39% 96.90%

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.
Aster batangensis
Bellis perennis

Cross-Links

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PubChem 85320501
LOTUS LTS0188231
wikiData Q105269084