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[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (Z)-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 dc9a33b6-02a0-4dd8-9055-ce404f65cc20
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5-/t21-,25-,26-,29-,30-,33+,34+,35-,38+,40-,41-,42+,43+,44+/m1/s1
InChI Key ISCKCKJULNOYCD-FFTBISHESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50O25
Molecular Weight 978.90 g/mol
Exact Mass 978.26411708 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.96
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (Z)-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 - 0.4613 46.13%
Caco-2 - 0.8776 87.76%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4722 47.22%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9675 96.75%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4867 48.67%
P-glycoprotein inhibitior + 0.7135 71.35%
P-glycoprotein substrate + 0.6233 62.33%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9200 92.00%
CYP2C9 inhibition - 0.9324 93.24%
CYP2C19 inhibition - 0.9481 94.81%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.9380 93.80%
CYP2C8 inhibition + 0.8443 84.43%
CYP inhibitory promiscuity - 0.8933 89.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6557 65.57%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.8409 84.09%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis - 0.6128 61.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7554 75.54%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6442 64.42%
skin sensitisation - 0.8943 89.43%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9886 98.86%
Acute Oral Toxicity (c) III 0.6571 65.71%
Estrogen receptor binding + 0.8044 80.44%
Androgen receptor binding + 0.6506 65.06%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.6523 65.23%
Aromatase binding + 0.5797 57.97%
PPAR gamma + 0.7426 74.26%
Honey bee toxicity - 0.6575 65.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8606 86.06%

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 99.85% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.01% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.74% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.19% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.51% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.94% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.34% 94.00%
CHEMBL3194 P02766 Transthyretin 89.85% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.45% 95.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.23% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.98% 99.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.91% 94.33%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.86% 92.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.72% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.36% 90.71%

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.
Mesembryanthemum crystallinum

Cross-Links

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PubChem 162918472
LOTUS LTS0067653
wikiData Q105119397