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4-[[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

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 02d0e280-b539-4c94-b552-a895b9da2fac
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
IUPAC Name 4-[[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H34O18/c32-9-17-23(40)26(43)30(49-31-27(44)25(42)24(41)18(48-31)10-45-20(39)6-5-19(37)38)29(47-17)22-14(35)7-13(34)21-15(36)8-16(46-28(21)22)11-1-3-12(33)4-2-11/h1-4,7-8,17-18,23-27,29-35,40-44H,5-6,9-10H2,(H,37,38)/t17-,18+,23-,24-,25+,26+,27-,29+,30-,31+/m1/s1
InChI Key PBCOPNZOZGMTGD-CIHCRLMHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34O18
Molecular Weight 694.60 g/mol
Exact Mass 694.17451423 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.67
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6131 61.31%
Caco-2 - 0.9088 90.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.6551 65.51%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7037 70.37%
BSEP inhibitior + 0.7402 74.02%
P-glycoprotein inhibitior + 0.5833 58.33%
P-glycoprotein substrate - 0.6164 61.64%
CYP3A4 substrate + 0.6625 66.25%
CYP2C9 substrate + 0.5733 57.33%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.8671 86.71%
CYP2C9 inhibition - 0.9064 90.64%
CYP2C19 inhibition - 0.8283 82.83%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.7570 75.70%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7174 71.74%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.8433 84.33%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis + 0.5136 51.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7365 73.65%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.8466 84.66%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9026 90.26%
Acute Oral Toxicity (c) III 0.4871 48.71%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding - 0.5144 51.44%
Glucocorticoid receptor binding - 0.5069 50.69%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9048 90.48%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.35% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.26% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.81% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.84% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.37% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.75% 94.00%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 86.70% 89.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 86.50% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 85.77% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 85.18% 94.73%
CHEMBL3194 P02766 Transthyretin 85.13% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.43% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.55% 91.19%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.00% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.43% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 81.73% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.75% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.07% 95.50%

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.
Beta vulgaris

Cross-Links

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PubChem 162851671
LOTUS LTS0072092
wikiData Q105205072