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[(1S,4R,7S,10S,13S,16S,28S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate

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 43f6ca1b-15ba-40fc-b0ec-aac215932a4a
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(1S,4R,7S,10S,13S,16S,28S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H60N6O16/c1-23-42(60)50-24(2)45(63)52(5)32(19-27-9-14-30(66-8)15-10-27)43(61)51-25(3)46(64)53(6)33-20-28-11-16-31(17-12-28)68-35-21-29(41(67-26(4)56)37(44(62)49-23)54(7)47(33)65)13-18-34(35)69-48-40(59)39(58)38(57)36(22-55)70-48/h9-18,21,23-25,32-33,36-41,48,55,57-59H,19-20,22H2,1-8H3,(H,49,62)(H,50,60)(H,51,61)/t23-,24+,25+,32+,33+,36-,37+,38-,39+,40-,41+,48-/m1/s1
InChI Key QIFVSSNYXKBIEF-DULWKTEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H60N6O16
Molecular Weight 977.00 g/mol
Exact Mass 976.40657985 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,7S,10S,13S,16S,28S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.44% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL4208 P20618 Proteasome component C5 95.03% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.80% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.61% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.31% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.98% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.12% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.25% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.23% 97.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.25% 90.95%

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.
Rubia cordifolia

Cross-Links

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PubChem 162855483
LOTUS LTS0174763
wikiData Q105221358