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(3S)-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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 e5df6971-3df9-456a-a553-d4a9560cabcb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides
IUPAC Name (3S)-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C33H38O20/c1-11-20(39)23(42)25(44)31(49-11)52-29-22(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-28(19)30(27(29)46)53-32-26(45)24(43)21(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,20-21,23-26,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,20-,21+,23+,24-,25+,26+,31-,32-,33-/m0/s1
InChI Key CFZLCLAXQBWEHQ-LJNKWJCLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O20
Molecular Weight 754.60 g/mol
Exact Mass 754.19564360 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-5-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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 99.31% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.01% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.93% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.23% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.47% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.24% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 93.55% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.06% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.32% 99.15%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.34% 83.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.92% 91.71%
CHEMBL1951 P21397 Monoamine oxidase A 87.54% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.78% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 81.90% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.22% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 80.64% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163031399
LOTUS LTS0079116
wikiData Q104957305