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2-[[4,5-Dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-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 4fff6460-3721-4fdd-8dec-6a643a369920
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[4,5-dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-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)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O)OC6C(C(C(C(O6)C)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)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O
InChI InChI=1S/C56H94O30/c1-8-56(7,86-55-49(85-54-44(72)39(67)35(63)29(19-58)80-54)46(74)47(30(20-59)81-55)83-53-43(71)38(66)34(62)28(18-57)79-53)17-11-16-24(3)13-9-12-23(2)14-10-15-25(4)21-75-51-45(73)40(68)48(84-52-42(70)37(65)33(61)27(6)78-52)31(82-51)22-76-50-41(69)36(64)32(60)26(5)77-50/h8,12,15-16,26-55,57-74H,1,9-11,13-14,17-22H2,2-7H3
InChI Key YNXBNICISLIKLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O30
Molecular Weight 1247.30 g/mol
Exact Mass 1246.58299158 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4,5-Dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3-(3,4,5-trihydroxy-6-methyloxan-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 97.53% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.55% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.42% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 93.50% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.79% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.20% 99.17%
CHEMBL2581 P07339 Cathepsin D 88.24% 98.95%
CHEMBL3589 P55263 Adenosine kinase 84.83% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.53% 96.61%
CHEMBL1951 P21397 Monoamine oxidase A 82.36% 91.49%
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%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.03% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.82% 96.47%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.33% 86.92%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.08% 97.29%

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 162862127
LOTUS LTS0121277
wikiData Q105351144