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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] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,7,8,8a,10,11,12,14b-decahydro-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 9b741b03-6ff7-4c99-9e1c-4df124083cbc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
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] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,7,8,8a,10,11,12,14b-decahydro-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(C8(C)C)O)C)C)C4CC(C(=O)C5)(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(C8(C)C)O)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C48H74O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,28,30-41,49-50,52-59H,11-20H2,1-8H3
InChI Key SQSRUIJOHYWBIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O18
Molecular Weight 939.10 g/mol
Exact Mass 938.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,7,8,8a,10,11,12,14b-decahydro-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 98.65% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.61% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.58% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.52% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 90.46% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.24% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.21% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.46% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.23% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.09% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.09% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.41% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.33% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.48% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.20% 86.92%

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 85203448
LOTUS LTS0185411
wikiData Q105258524