PlantaeDB Logo
Login Sign-up

5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]chromen-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

Top
Internal ID 80f1279d-f738-4991-8838-4dfbde528105
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)C7=CC(=C(C(=C7)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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H50O26/c1-9-20(43)26(49)30(53)36(59-9)57-7-17-23(46)28(51)32(55)38(63-17)61-12-5-13(40)19-16(6-12)62-34(11-3-14(41)22(45)15(42)4-11)35(25(19)48)65-39-33(56)29(52)24(47)18(64-39)8-58-37-31(54)27(50)21(44)10(2)60-37/h3-6,9-10,17-18,20-21,23-24,26-33,36-47,49-56H,7-8H2,1-2H3/t9-,10-,17+,18+,20-,21-,23+,24+,26+,27+,28-,29-,30+,31+,32+,33+,36+,37+,38+,39-/m0/s1
InChI Key SLFUCYSXSNDGIW-OSHKTPJNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H50O26
Molecular Weight 934.80 g/mol
Exact Mass 934.25903170 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -5.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]chromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.75% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.16% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.15% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.55% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 95.01% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.37% 95.64%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.54% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.54% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.52% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.94% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.89% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.48% 80.33%
CHEMBL3194 P02766 Transthyretin 82.90% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.86% 90.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.46% 94.42%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.30% 95.89%

Plants that contains it

Top
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.
Ajuga integrifolia

Cross-Links

Top
PubChem 163015313
LOTUS LTS0017741
wikiData Q105255291