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[2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)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

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Internal ID 2338e6a9-a90e-4060-87bc-51ad49110651
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3
InChI Key BERMBHHIFVPPBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48O24
Molecular Weight 948.80 g/mol
Exact Mass 948.25355239 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.97
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5187 51.87%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8884 88.84%
OATP1B3 inhibitior + 0.9869 98.69%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8550 85.50%
P-glycoprotein inhibitior + 0.7250 72.50%
P-glycoprotein substrate + 0.5654 56.54%
CYP3A4 substrate + 0.6977 69.77%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9297 92.97%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8635 86.35%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.8759 87.59%
CYP inhibitory promiscuity - 0.7541 75.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6400 64.00%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.8356 83.56%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5428 54.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7906 79.06%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7966 79.66%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9484 94.84%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.7619 76.19%
Androgen receptor binding + 0.6798 67.98%
Thyroid receptor binding + 0.5503 55.03%
Glucocorticoid receptor binding + 0.6155 61.55%
Aromatase binding - 0.4831 48.31%
PPAR gamma + 0.7481 74.81%
Honey bee toxicity - 0.6709 67.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8772 87.72%

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 99.76% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.51% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.43% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.27% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.24% 91.49%
CHEMBL3194 P02766 Transthyretin 94.23% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.20% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.52% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.21% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.11% 95.64%
CHEMBL2581 P07339 Cathepsin D 89.94% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.73% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.70% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.88% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 88.73% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.32% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.01% 95.78%
CHEMBL4208 P20618 Proteasome component C5 84.60% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.37% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.14% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.05% 96.21%
CHEMBL242 Q92731 Estrogen receptor beta 83.00% 98.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.05% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.43% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.09% 80.78%

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.
Allium tuberosum

Cross-Links

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PubChem 73813180
LOTUS LTS0032761
wikiData Q104933418