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10-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-hydroxy-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane-20-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 a50bb49f-005b-4ff6-9ff1-d70de7ea12bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-hydroxy-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane-20-carboxylic acid
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5(C46CCC5C(OC6=O)(C)C(=O)O)O)C)C)C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(O8)CO)O)O
SMILES (Isomeric) CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5(C46CCC5C(OC6=O)(C)C(=O)O)O)C)C)C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(O8)CO)O)O
InChI InChI=1S/C41H64O15/c1-35(19-52-32-30(28(46)26(44)20(17-42)54-32)55-31-29(47)27(45)21(18-43)53-31)11-6-12-36(2)22(35)9-13-37(3)23(36)7-8-24-38(37,4)15-16-41(51)25-10-14-40(24,41)34(50)56-39(25,5)33(48)49/h20-32,42-47,51H,6-19H2,1-5H3,(H,48,49)
InChI Key BJBRSZNFNPHABH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O15
Molecular Weight 796.90 g/mol
Exact Mass 796.42452133 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-18-hydroxy-6,10,14,15,20-pentamethyl-22-oxo-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosane-20-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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 89.89% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.86% 96.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.74% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.64% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.96% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.09% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.69% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.57% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.45% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.94% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.09% 94.33%
CHEMBL5028 O14672 ADAM10 84.02% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.86% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.73% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.50% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.23% 92.62%

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.
Deparia lancea

Cross-Links

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PubChem 85271034
LOTUS LTS0069215
wikiData Q104936962