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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 e1107a9c-07a5-48e8-9e84-a71af4ca038b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)CO)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C41H64O14/c1-20-8-13-41(36(51)55-35-33(50)31(48)29(46)24(18-43)53-35)15-14-39(4)21(22(41)16-20)6-7-26-37(2)11-10-27(38(3,19-44)25(37)9-12-40(26,39)5)54-34-32(49)30(47)28(45)23(17-42)52-34/h6,22-35,42-50H,1,7-19H2,2-5H3
InChI Key VPZKILYKYLHBKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 97.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.69% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 90.03% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.23% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.69% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL5028 O14672 ADAM10 83.65% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.11% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL233 P35372 Mu opioid receptor 81.52% 97.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.34% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.52% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.25% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.07% 95.89%

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.
Anredera baselloides

Cross-Links

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PubChem 14888774
LOTUS LTS0213470
wikiData Q105291123