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[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-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 754522df-7237-49c1-b682-4fe6e94d62ad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-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)O)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)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)O)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C50H76O20/c1-21-31(55)33(57)36(60)42(66-21)69-39-27(20-64-22(2)51)68-41(38(62)35(39)59)65-19-26-32(56)34(58)37(61)43(67-26)70-44(63)50-15-14-48(8)23(24(50)17-45(3,4)30(54)18-50)16-25(52)40-47(7)12-11-29(53)46(5,6)28(47)10-13-49(40,48)9/h16,21,24-28,31-43,52,55-62H,10-15,17-20H2,1-9H3
InChI Key GLWQVVDKVKBHJO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H76O20
Molecular Weight 997.10 g/mol
Exact Mass 996.49299481 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.53% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.18% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.84% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.83% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.96% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.83% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.55% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.68% 83.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.72% 92.94%

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 85279327
LOTUS LTS0177301
wikiData Q105011389