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[6-[5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 ee5d786b-6a23-4067-b5e3-2abb6d577f0f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O
InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-23(34)40-13-22-26(36)28(38)29(39)30(43-22)42-21-12-20-24(27(37)25(21)35)18(33)11-19(41-20)15-4-8-17(32)9-5-15/h1-12,22,26,28-32,35-39H,13H2
InChI Key OMUXABLHPWOGOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O13
Molecular Weight 594.50 g/mol
Exact Mass 594.13734088 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)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 - 0.4689 46.89%
Caco-2 - 0.9176 91.76%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 0.5508 55.08%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6411 64.11%
P-glycoprotein inhibitior + 0.5789 57.89%
P-glycoprotein substrate - 0.6672 66.72%
CYP3A4 substrate + 0.6465 64.65%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8901 89.01%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.9312 93.12%
CYP2C8 inhibition + 0.8616 86.16%
CYP inhibitory promiscuity - 0.7755 77.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8895 88.95%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5226 52.26%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.8071 80.71%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9567 95.67%
Acute Oral Toxicity (c) III 0.4048 40.48%
Estrogen receptor binding + 0.7750 77.50%
Androgen receptor binding + 0.8226 82.26%
Thyroid receptor binding + 0.5832 58.32%
Glucocorticoid receptor binding + 0.6676 66.76%
Aromatase binding + 0.5615 56.15%
PPAR gamma + 0.7502 75.02%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9677 96.77%

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 99.14% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.26% 86.33%
CHEMBL3194 P02766 Transthyretin 96.53% 90.71%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.03% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.31% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.02% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 90.29% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.25% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.91% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.41% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.35% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.34% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.26% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.76% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.29% 83.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.15% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.88% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.67% 97.28%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.35% 89.67%

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.
Halophila ovalis subsp. ovalis

Cross-Links

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PubChem 163080129
LOTUS LTS0260502
wikiData Q105194522