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2-[[6-[14-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 279e4a76-56ce-4ad8-88c4-660808c0212c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[6-[14-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C50H84O26/c1-7-50(6,76-48-42(66)38(62)43(28(19-53)72-48)74-46-40(64)35(59)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-49-44(75-47-41(65)36(60)32(56)27(18-52)71-47)37(61)33(57)29(73-49)21-68-45-39(63)34(58)30(54)25(5)69-45/h7,11,14-15,25-49,51-66H,1,8-10,12-13,16-21H2,2-6H3
InChI Key QJEFGATVKKBOOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H84O26
Molecular Weight 1101.20 g/mol
Exact Mass 1100.52508278 g/mol
Topological Polar Surface Area (TPSA) 416.00 Ų
XlogP -3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[14-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 97.55% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.03% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.81% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 93.68% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.47% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.95% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.83% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 83.38% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 83.10% 91.49%
CHEMBL3589 P55263 Adenosine kinase 82.77% 98.05%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.58% 83.57%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.20% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.83% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.55% 92.08%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.24% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%

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.
Capsicum annuum

Cross-Links

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PubChem 163032044
LOTUS LTS0239458
wikiData Q105222594