[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

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Internal ID 8bb7e6ff-3a3b-46b6-ab58-be13946022cf
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
IUPAC Name [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)OC8C(C(C(C(O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC(=O)OC[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@H]([C@@H]([C@@H]([C@H](O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
InChI InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-70,75-87H,24-27H2/t42-,43+,44-,45-,50-,51-,52-,53-,54+,55+,56-,57+,58-,59-,60+,61-,63-,64-,65-,66-/m1/s1
InChI Key ACDFZTTZFFZFFC-BBDCKABLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H68O33
Molecular Weight 1389.20 g/mol
Exact Mass 1388.3642846 g/mol
Topological Polar Surface Area (TPSA) 523.00 Ų
XlogP -1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

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 98.90% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.58% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.44% 89.00%
CHEMBL3194 P02766 Transthyretin 94.79% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 94.72% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.29% 96.00%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.86% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.68% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.40% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.35% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.14% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.82% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.23% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.13% 96.21%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.84% 89.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.26% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.75% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.69% 96.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.30% 95.64%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.00% 97.28%

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.
Dianella nigra

Cross-Links

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PubChem 163191961
LOTUS LTS0127566
wikiData Q104909021