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[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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 89b0fe76-4b60-43d0-b14e-39174d96f84f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC(C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)OC)C4CC(C(C5)O)(C)C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC(C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)OC)C4CC(C(C5)O)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C49H78O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-27,29-42,50,52-60H,10-15,17-20H2,1-9H3
InChI Key GEVMJQNYYOAEFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O19
Molecular Weight 971.10 g/mol
Exact Mass 970.51373025 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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 99.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.03% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.24% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.53% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.28% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.15% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 86.03% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.96% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.04% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.92% 99.23%
CHEMBL1871 P10275 Androgen Receptor 83.62% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.52% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.38% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.74% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.79% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.27% 94.45%

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.
Tetrapanax papyrifer

Cross-Links

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PubChem 85166233
LOTUS LTS0224428
wikiData Q105007358