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5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-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 9055e65a-2b02-45b2-9152-aa4cf9fb77be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
InChI InChI=1S/C47H74O18/c1-20-28(52)30(54)33(57)39(61-20)64-35-29(53)24(50)18-60-40(35)65-36-32(56)31(55)34(38(58)59)63-41(36)62-27-10-11-44(5)25(45(27,6)19-48)9-12-47(8)37(44)23(49)15-21-22-16-42(2,3)17-26(51)43(22,4)13-14-46(21,47)7/h15,20,22,24-37,39-41,48,50-57H,9-14,16-19H2,1-8H3,(H,58,59)
InChI Key LXVBZYZOFROXKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.80% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.78% 94.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.22% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.21% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.68% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.61% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.40% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 87.00% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.78% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.77% 92.78%
CHEMBL5028 O14672 ADAM10 80.70% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.67% 96.38%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.42% 87.67%
CHEMBL226 P30542 Adenosine A1 receptor 80.17% 95.93%

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.
Astragalus sinicus

Cross-Links

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PubChem 85125253
LOTUS LTS0272432
wikiData Q105159094