PlantaeDB Logo
Login Sign-up

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)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 395734f1-cde6-47a7-8312-c50d7fd7451c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O18/c37-13-22-26(43)28(45)30(47)35(51-22)49-19-11-20(41)25-21(12-19)50-32(16-4-8-18(40)9-5-16)34(27(25)44)54-36-31(48)29(46)33(23(14-38)52-36)53-24(42)10-3-15-1-6-17(39)7-2-15/h1-12,22-23,26,28-31,33,35-41,43,45-48H,13-14H2/b10-3+/t22-,23-,26+,28-,29-,30-,31-,33+,35+,36+/m1/s1
InChI Key HGLREUPKZAGYGB-JGXXWBBDSA-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) 292.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)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 - 0.8976 89.76%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5040 50.40%
OATP2B1 inhibitior - 0.5665 56.65%
OATP1B1 inhibitior + 0.8964 89.64%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7062 70.62%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate - 0.5979 59.79%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8711 87.11%
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 + 0.8528 85.28%
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 - 0.8979 89.79%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7946 79.46%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9315 93.15%
Acute Oral Toxicity (c) IV 0.4410 44.10%
Estrogen receptor binding + 0.7313 73.13%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding + 0.5382 53.82%
Glucocorticoid receptor binding + 0.5640 56.40%
Aromatase binding + 0.5281 52.81%
PPAR gamma + 0.6833 68.33%
Honey bee toxicity - 0.6966 69.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.59% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.16% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.90% 86.33%
CHEMBL3194 P02766 Transthyretin 94.82% 90.71%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 92.55% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.41% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.74% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.82% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.19% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 90.09% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.82% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 89.09% 98.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.50% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.40% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.89% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.76% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.05% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.03% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.93% 97.28%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.91% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.22% 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.
Ixora undulata

Cross-Links

Top
PubChem 162817099
LOTUS LTS0075891
wikiData Q105027835