PlantaeDB Logo
Login Sign-up

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 13e8235c-a96c-463d-a00c-d59737a77e4e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-3-5-16(38)6-4-15)54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-2-14-1-7-17(39)18(40)9-14/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-2+/t23-,24-,28-,29-,31+,32+,33-,34+,35-,36+/m1/s1
InChI Key GTBXHPRQKLCCRR-DAJGZUBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36O18
Molecular Weight 756.70 g/mol
Exact Mass 756.19016430 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5570 55.70%
Caco-2 - 0.8994 89.94%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6237 62.37%
P-glycoprotein inhibitior + 0.6127 61.27%
P-glycoprotein substrate - 0.5674 56.74%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 0.8122 81.22%
CYP2D6 substrate - 0.8686 86.86%
CYP3A4 inhibition - 0.9209 92.09%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8708 87.08%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.8460 84.60%
CYP inhibitory promiscuity - 0.7843 78.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.5101 51.01%
Human Ether-a-go-go-Related Gene inhibition + 0.6930 69.30%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.8537 85.37%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9600 96.00%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7762 77.62%
Androgen receptor binding + 0.7765 77.65%
Thyroid receptor binding + 0.5273 52.73%
Glucocorticoid receptor binding - 0.4793 47.93%
Aromatase binding + 0.6087 60.87%
PPAR gamma + 0.7159 71.59%
Honey bee toxicity - 0.6350 63.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9324 93.24%

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.35% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.43% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.00% 86.33%
CHEMBL3194 P02766 Transthyretin 96.11% 90.71%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.75% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.70% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.80% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.39% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.21% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.20% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.05% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.30% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.13% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.80% 80.78%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.50% 83.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.66% 95.83%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.65% 88.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.59% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%

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.
Oxalis triangularis

Cross-Links

Top
PubChem 163190988
LOTUS LTS0155852
wikiData Q105018422