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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-methoxy-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 bfad1fe8-7bb1-4e75-ae55-f79497f24eb4
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-methoxy-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)OC)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)OC)C4CC(C(=O)C5)(C)C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C51H78O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22,25-29,32-44,55-62H,11-16,18-21H2,1-10H3
InChI Key VQJNZACNYBRWMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H78O20
Molecular Weight 1011.20 g/mol
Exact Mass 1010.50864487 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -0.10

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-methoxy-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 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.33% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.81% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.38% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.66% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 88.18% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.26% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.83% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.39% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.45% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.60% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.35% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.19% 95.83%

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 85203545
LOTUS LTS0080128
wikiData Q105291307