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1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

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

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Internal ID 727cc400-bace-4664-b8d7-2b9c8777f219
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H28O12/c1-3-35-21(28)11-22(29)37-13-20-24(31)25(32)26(33)27(39-20)38-16-8-9-17-19(10-16)36-12-18(23(17)30)14-4-6-15(34-2)7-5-14/h4-10,12,20,24-27,31-33H,3,11,13H2,1-2H3/t20-,24-,25+,26-,27-/m1/s1
InChI Key WBHHUJMFEZNDBL-ZJQFWPFFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28O12
Molecular Weight 544.50 g/mol
Exact Mass 544.15807632 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4883 48.83%
Caco-2 - 0.8454 84.54%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7136 71.36%
OATP2B1 inhibitior - 0.8466 84.66%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.9597 95.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9234 92.34%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate - 0.7855 78.55%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 0.8184 81.84%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.8921 89.21%
CYP2C9 inhibition - 0.7858 78.58%
CYP2C19 inhibition - 0.7586 75.86%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition + 0.6157 61.57%
CYP inhibitory promiscuity - 0.7467 74.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.8518 85.18%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7667 76.67%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5569 55.69%
skin sensitisation - 0.9099 90.99%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8167 81.67%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.8773 87.73%
Androgen receptor binding + 0.7039 70.39%
Thyroid receptor binding - 0.5384 53.84%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.5224 52.24%
PPAR gamma + 0.6656 66.56%
Honey bee toxicity - 0.8475 84.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9595 95.95%

Targets

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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 98.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.09% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.78% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.56% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 93.37% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.14% 94.00%
CHEMBL2581 P07339 Cathepsin D 93.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.45% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.78% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.60% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.69% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.65% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.51% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.86% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.19% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.36% 94.80%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.82% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.80% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.56% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 80.36% 93.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.34% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.08% 96.21%

Plants that contains it

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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

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PubChem 11261286
LOTUS LTS0052023
wikiData Q105300752