PlantaeDB Logo
Login Sign-up

[(2R,3R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 111e44ab-c796-4a6b-9d3b-e4af2e5d4794
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2R,3R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O18/c1-14-26(43)28(45)30(47)35(50-14)49-13-23-33(53-24(42)9-4-15-2-6-17(37)7-3-15)29(46)31(48)36(52-23)54-34-27(44)25-21(41)11-18(38)12-22(25)51-32(34)16-5-8-19(39)20(40)10-16/h2-12,14,23,26,28-31,33,35-41,43,45-48H,13H2,1H3/b9-4+/t14-,23+,26-,28+,29+,30+,31+,33-,35-,36-/m0/s1
InChI Key HLWFQXZBFQLASS-OCZNQERXSA-N
Popularity 0 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 [(2R,3R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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 + 0.5554 55.54%
Caco-2 - 0.9061 90.61%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7041 70.41%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.9624 96.24%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7874 78.74%
P-glycoprotein inhibitior + 0.6055 60.55%
P-glycoprotein substrate + 0.6479 64.79%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8518 85.18%
CYP2C9 inhibition - 0.6704 67.04%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.9008 90.08%
CYP2C8 inhibition + 0.9068 90.68%
CYP inhibitory promiscuity - 0.5698 56.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6370 63.70%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.8168 81.68%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5507 55.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6455 64.55%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9530 95.30%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7648 76.48%
Androgen receptor binding + 0.6866 68.66%
Thyroid receptor binding + 0.5141 51.41%
Glucocorticoid receptor binding + 0.5915 59.15%
Aromatase binding + 0.5617 56.17%
PPAR gamma + 0.6957 69.57%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9666 96.66%

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 99.21% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.11% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.31% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3194 P02766 Transthyretin 95.27% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.71% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.21% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.42% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.45% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.42% 80.78%
CHEMBL4208 P20618 Proteasome component C5 87.50% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.50% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.87% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.66% 94.80%
CHEMBL242 Q92731 Estrogen receptor beta 85.39% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.59% 91.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.34% 95.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.98% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.87% 97.36%
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.
Strychnos variabilis

Cross-Links

Top
PubChem 163187676
LOTUS LTS0260088
wikiData Q105030350