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5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic 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

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Internal ID c887d7f1-9319-40da-99bd-135ed11ddeb8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)77-39-34(64)31(61)24(18-56)74-47(39)78-40-37(67)38(76-46-36(66)33(63)30(60)23(17-55)73-46)41(44(70)71)79-48(40)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57)27(58)16-53(21,52)8/h9,20,22-43,45-48,55-69H,10-19H2,1-8H3,(H,70,71)
InChI Key LPYIIPKIPUOBGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O25
Molecular Weight 1137.30 g/mol
Exact Mass 1136.56146829 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP -1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-[[8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 97.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.83% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.66% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.59% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 89.07% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.22% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.25% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.58% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.35% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 82.16% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.90% 96.61%
CHEMBL5028 O14672 ADAM10 81.05% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.49% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.23% 100.00%

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.
Styrax officinalis

Cross-Links

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PubChem 162888223
LOTUS LTS0066460
wikiData Q105155406