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2-[5-Hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 76229143-3ac2-458b-90d5-1ae0794135ec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3
InChI Key IRJDRINEGANBIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 96.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.48% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 93.93% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.94% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.33% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.19% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.09% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.64% 89.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.35% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.34% 92.94%
CHEMBL2581 P07339 Cathepsin D 82.95% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.08% 92.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.55% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.39% 97.86%

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 japonica
Buddleja officinalis
Bupleurum rigidum
Clinopodium chinense
Clinopodium gracile
Clinopodium micranthum
Clinopodium vulgare
Verbascum densiflorum

Cross-Links

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PubChem 78178010
LOTUS LTS0211290
wikiData Q105118900