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[4,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

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 8873d45f-c8aa-45b7-959e-d282df90afaa
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H46O23/c1-13-25(45)30(50)33(53)39(58-13)57-12-23-28(48)32(52)37(63-38(55)16-8-20(43)27(47)21(44)9-16)41(62-23)64-36-29(49)24-19(42)10-18(60-40-34(54)31(51)26(46)14(2)59-40)11-22(24)61-35(36)15-4-6-17(56-3)7-5-15/h4-11,13-14,23,25-26,28,30-34,37,39-48,50-54H,12H2,1-3H3
InChI Key MQEFHIRKLYUJTO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46O23
Molecular Weight 906.80 g/mol
Exact Mass 906.24298771 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.61
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5798 57.98%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6288 62.88%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.7881 78.81%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8688 86.88%
P-glycoprotein inhibitior + 0.6801 68.01%
P-glycoprotein substrate + 0.6868 68.68%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 0.6795 67.95%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9367 93.67%
CYP2C9 inhibition - 0.9199 91.99%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9340 93.40%
CYP2C8 inhibition + 0.8520 85.20%
CYP inhibitory promiscuity - 0.8338 83.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8534 85.34%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis + 0.5436 54.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7924 79.24%
Micronuclear + 0.7092 70.92%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.9437 94.37%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9825 98.25%
Acute Oral Toxicity (c) III 0.6523 65.23%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.6458 64.58%
Thyroid receptor binding + 0.5663 56.63%
Glucocorticoid receptor binding + 0.6329 63.29%
Aromatase binding + 0.5317 53.17%
PPAR gamma + 0.7296 72.96%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8939 89.39%

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 99.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.71% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 98.32% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.19% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.00% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.54% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.11% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.06% 99.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.54% 87.67%
CHEMBL4208 P20618 Proteasome component C5 91.89% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.65% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.48% 99.15%
CHEMBL3194 P02766 Transthyretin 90.08% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 89.90% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.70% 94.42%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.44% 83.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.22% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.34% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 83.84% 93.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.97% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.71% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.18% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.14% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.88% 95.78%

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.
Moringa oleifera

Cross-Links

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PubChem 162972264
LOTUS LTS0243016
wikiData Q105169934