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[2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 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 3133cdf1-33a9-48f2-a011-67bc06fbdd3d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3
InChI Key XUUODWXANHZAFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O12
Molecular Weight 578.50 g/mol
Exact Mass 578.14242626 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 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 + 0.9219 92.19%
Caco-2 - 0.8953 89.53%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7858 78.58%
OATP2B1 inhibitior - 0.5515 55.15%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9857 98.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8790 87.90%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.5608 56.08%
CYP3A4 substrate + 0.6714 67.14%
CYP2C9 substrate - 0.8189 81.89%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.8804 88.04%
CYP2C9 inhibition + 0.7060 70.60%
CYP2C19 inhibition - 0.5152 51.52%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.7485 74.85%
CYP2C8 inhibition + 0.8853 88.53%
CYP inhibitory promiscuity - 0.6782 67.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4659 46.59%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8853 88.53%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4898 48.98%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.7101 71.01%
skin sensitisation - 0.8724 87.24%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9764 97.64%
Acute Oral Toxicity (c) III 0.4967 49.67%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.5562 55.62%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.5302 53.02%
PPAR gamma + 0.7289 72.89%
Honey bee toxicity - 0.7474 74.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9879 98.79%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.85% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.00% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.54% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.48% 86.33%
CHEMBL3194 P02766 Transthyretin 96.19% 90.71%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.78% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.74% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.67% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 87.97% 98.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.85% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.18% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.65% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.12% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.12% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.10% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL3959 P16083 Quinone reductase 2 85.63% 89.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.56% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.35% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.84% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.47% 85.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.74% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.39% 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.
Tetrapanax papyrifer

Cross-Links

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PubChem 73059213
LOTUS LTS0099541
wikiData Q105342600