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[6-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)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 c0056940-5ac1-4547-a482-2e4ff59c71bf
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H50O25/c1-60-18-7-5-17(6-8-18)38-40(68-44-41(35(57)29(51)24(14-46)66-44)69-43-37(59)33(55)28(50)23(13-45)65-43)32(54)27-21(63-38)12-22(39(61-2)31(27)53)64-42-36(58)34(56)30(52)25(67-42)15-62-26(49)10-4-16-3-9-19(47)20(48)11-16/h3-12,23-25,28-30,33-37,41-48,50-53,55-59H,13-15H2,1-2H3
InChI Key IQFCPWTVRBYWMR-UHFFFAOYSA-N
Popularity 0 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) 389.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)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 - 0.5340 53.40%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9824 98.24%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8348 83.48%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9031 90.31%
CYP2C9 inhibition - 0.8732 87.32%
CYP2C19 inhibition - 0.8905 89.05%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.9355 93.55%
CYP2C8 inhibition + 0.8442 84.42%
CYP inhibitory promiscuity - 0.7496 74.96%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7818 78.18%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6966 69.66%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9716 97.16%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.6994 69.94%
Thyroid receptor binding + 0.6048 60.48%
Glucocorticoid receptor binding + 0.6834 68.34%
Aromatase binding + 0.5578 55.78%
PPAR gamma + 0.7543 75.43%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8986 89.86%

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.14% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.08% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.63% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.00% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.98% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.60% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.70% 95.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.59% 86.92%
CHEMBL3194 P02766 Transthyretin 90.48% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.93% 80.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.63% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.57% 90.00%
CHEMBL2581 P07339 Cathepsin D 88.09% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.42% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 86.86% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.45% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.61% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.14% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.93% 92.62%

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.
Tetragonia tetragonoides

Cross-Links

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PubChem 163046922
LOTUS LTS0243599
wikiData Q105117766