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3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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 dfadc303-7f0d-408c-ad88-bdd92cc9528c
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C33H40O20/c34-7-17-22(39)25(42)28(45)31(50-17)49-13-5-15(37)20-16(6-13)47-10-14(21(20)38)11-1-3-12(4-2-11)48-33-30(27(44)24(41)19(9-36)52-33)53-32-29(46)26(43)23(40)18(8-35)51-32/h1-6,10,17-19,22-37,39-46H,7-9H2/t17-,18+,19+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+/m0/s1
InChI Key DXPLUBSZMWAOPG-MYQHGGFMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O20
Molecular Weight 756.70 g/mol
Exact Mass 756.21129366 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.09% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.94% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.90% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.76% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.44% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.75% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.29% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.36% 97.28%
CHEMBL226 P30542 Adenosine A1 receptor 83.61% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.17% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL3194 P02766 Transthyretin 82.07% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.47% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 81.08% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 80.00% 94.73%

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.
Styphnolobium japonicum
Taxus cuspidata

Cross-Links

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PubChem 162969271
LOTUS LTS0170902
wikiData Q105169937