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2-[[7-hydroxy-2'-(1-hydroxypropan-2-yl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-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 2871c843-0835-46cc-9070-45f70ccde5bc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[7-hydroxy-2'-(1-hydroxypropan-2-yl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)CO1
SMILES (Isomeric) CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)CO1
InChI InChI=1S/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(57-37-34(51)32(49)30(47)25(18-45)56-37)39(3,26(38)9-12-41(27,40)5)19-54-36-33(50)31(48)29(46)24(17-44)55-36/h21-37,43-52H,6-20H2,1-5H3
InChI Key AKYWEEHCEBAGNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[7-hydroxy-2'-(1-hydroxypropan-2-yl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.81% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.61% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.45% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.51% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.67% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.89% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 87.88% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.54% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 87.48% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.77% 92.62%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 85.39% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.24% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.86% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.26% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.00% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.90% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%
CHEMBL5028 O14672 ADAM10 80.34% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.27% 97.36%

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.
Impatiens balsamina

Cross-Links

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PubChem 73826570
LOTUS LTS0086171
wikiData Q103817692