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[2-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 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 8f26c67b-8557-4882-88c1-5bf299d8e5bc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O)O)O)CO)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)O)O)O)CO)O)O)O
InChI InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3
InChI Key JPWBILVSQWPLAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H42O21
Molecular Weight 846.70 g/mol
Exact Mass 846.22185834 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 21
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[6-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 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 - 0.5284 52.84%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4963 49.63%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.9721 97.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5840 58.40%
P-glycoprotein inhibitior + 0.7017 70.17%
P-glycoprotein substrate + 0.5510 55.10%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.8144 81.44%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.9209 92.09%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9398 93.98%
CYP2C8 inhibition + 0.8632 86.32%
CYP inhibitory promiscuity - 0.7831 78.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6541 65.41%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8479 84.79%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6928 69.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6734 67.34%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8995 89.95%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9848 98.48%
Acute Oral Toxicity (c) III 0.6211 62.11%
Estrogen receptor binding + 0.7890 78.90%
Androgen receptor binding + 0.6435 64.35%
Thyroid receptor binding + 0.5416 54.16%
Glucocorticoid receptor binding + 0.6534 65.34%
Aromatase binding + 0.6381 63.81%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.7107 71.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9012 90.12%

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 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.64% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.72% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.55% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.84% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.65% 94.45%
CHEMBL3194 P02766 Transthyretin 93.42% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.10% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.75% 80.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.27% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.07% 95.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.64% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.28% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.24% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.96% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 87.05% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.14% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.56% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.29% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.01% 89.34%
CHEMBL4208 P20618 Proteasome component C5 80.75% 90.00%

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.
Spinacia oleracea

Cross-Links

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PubChem 162884047
LOTUS LTS0033764
wikiData Q105133348