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2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

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 7f786add-16bc-48cc-b199-7826e1558bc0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
InChI InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-39-36(59)34(57)32(55)26(19-50)65-39)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)66-40-37(30(53)24(52)20-63-40)67-38-35(58)33(56)31(54)25(18-49)64-38/h7,23-40,49-59H,8-21H2,1-6H3
InChI Key QCAMKDWGJBBTDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.13% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.66% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.19% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.88% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.13% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.54% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.25% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.21% 96.21%
CHEMBL2581 P07339 Cathepsin D 81.11% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 81.08% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%

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.
Phytolacca acinosa

Cross-Links

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PubChem 163095208
LOTUS LTS0222714
wikiData Q105218119