PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-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 5ab8ddd8-34d7-4e31-b401-bbf2f059e740
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O18/c1-14-26(43)29(46)30(47)35(50-14)49-13-23-27(44)33(53-24(42)9-4-15-2-6-17(37)7-3-15)31(48)36(52-23)54-34-28(45)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,33,35-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27-,29+,30+,31+,33-,35+,36-/m0/s1
InChI Key XMDQISLNHUQSJJ-XENQWPOYSA-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 1.00
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-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 + 0.5706 57.06%
Caco-2 - 0.9046 90.46%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6748 67.48%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8891 88.91%
P-glycoprotein inhibitior + 0.6268 62.68%
P-glycoprotein substrate + 0.6534 65.34%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9233 92.33%
CYP2C9 inhibition - 0.8185 81.85%
CYP2C19 inhibition - 0.8650 86.50%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.9069 90.69%
CYP inhibitory promiscuity - 0.7166 71.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.8178 81.78%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7625 76.25%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9517 95.17%
Acute Oral Toxicity (c) III 0.5286 52.86%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.6779 67.79%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.6033 60.33%
Aromatase binding + 0.5580 55.80%
PPAR gamma + 0.7367 73.67%
Honey bee toxicity - 0.7036 70.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9691 96.91%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.23% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.08% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.31% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL3194 P02766 Transthyretin 94.64% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.16% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.18% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.23% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.07% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.99% 80.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.70% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 84.65% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.31% 94.80%
CHEMBL4208 P20618 Proteasome component C5 82.86% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.44% 91.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.23% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.87% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.69% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.65% 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.
There are no matching plants.

Cross-Links

Top
PubChem 21576259
LOTUS LTS0168184
wikiData Q105330670