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[2-[[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 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 750d805c-7fcc-4732-984d-eb891eb1c131
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H48O26/c1-61-37-20(50)10-21-26(30(37)55)31(56)39(36(63-21)15-4-6-17(47)19(49)9-15)69-42-35(60)33(58)28(53)24(66-42)13-62-43-40(67-25(51)7-3-14-2-5-16(46)18(48)8-14)38(29(54)23(12-45)65-43)68-41-34(59)32(57)27(52)22(11-44)64-41/h2-10,22-24,27-29,32-35,38,40-50,52-55,57-60H,11-13H2,1H3
InChI Key JEJIOWVHBJKOAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H48O26
Molecular Weight 980.80 g/mol
Exact Mass 980.24338163 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -3.21
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 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 - 0.5206 52.06%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5187 51.87%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.9869 98.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6137 61.37%
P-glycoprotein inhibitior + 0.7082 70.82%
P-glycoprotein substrate + 0.5608 56.08%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8647 86.47%
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 + 0.8548 85.48%
CYP inhibitory promiscuity - 0.7541 75.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6400 64.00%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.8356 83.56%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.5966 59.66%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9749 97.49%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.6232 62.32%
Thyroid receptor binding + 0.5275 52.75%
Glucocorticoid receptor binding + 0.5728 57.28%
Aromatase binding + 0.5996 59.96%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.6788 67.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 99.94% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.51% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.00% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.45% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.51% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.56% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.74% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.72% 99.15%
CHEMBL3194 P02766 Transthyretin 89.12% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.73% 80.78%
CHEMBL3401 O75469 Pregnane X receptor 88.46% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.00% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.93% 95.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.77% 95.64%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.12% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.69% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.50% 97.09%

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.
Eriocaulon buergerianum

Cross-Links

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PubChem 74334101
LOTUS LTS0096730
wikiData Q105126118