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[6-[2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 99387e8b-d4e3-4422-82ca-09c97984485c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name [6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O)O)O)O)O
InChI InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3
InChI Key DJZOTDSGEBENPL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40O19
Molecular Weight 800.70 g/mol
Exact Mass 800.21637904 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.5340 53.40%
Caco-2 - 0.8873 88.73%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5166 51.66%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9824 98.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5384 53.84%
P-glycoprotein inhibitior + 0.6812 68.12%
P-glycoprotein substrate + 0.5289 52.89%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 0.8152 81.52%
CYP2D6 substrate - 0.8655 86.55%
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 + 0.8339 83.39%
CYP inhibitory promiscuity - 0.7496 74.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis - 0.6129 61.29%
Human Ether-a-go-go-Related Gene inhibition + 0.7793 77.93%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.8466 84.66%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9713 97.13%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.5324 53.24%
Glucocorticoid receptor binding + 0.6519 65.19%
Aromatase binding + 0.5984 59.84%
PPAR gamma + 0.7076 70.76%
Honey bee toxicity - 0.6726 67.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
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 99.78% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.34% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.18% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.05% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.61% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.98% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL3194 P02766 Transthyretin 93.35% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.59% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.50% 86.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.49% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.44% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 85.65% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.08% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.33% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.29% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.24% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.98% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.16% 80.78%

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.
Cucumis sativus
Oryza sativa

Cross-Links

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PubChem 73829970
LOTUS LTS0133152
wikiData Q104982929