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[3-Hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxolan-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 a3c16739-5120-47f0-87a8-18040ec0f54e
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name [3-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3
InChI Key CYVTUSSATYABLE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H50O21
Molecular Weight 986.90 g/mol
Exact Mass 986.28445860 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 21
H-Bond Donor 8
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxolan-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 - 0.7598 75.98%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7625 76.25%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9166 91.66%
P-glycoprotein inhibitior + 0.7519 75.19%
P-glycoprotein substrate - 0.6476 64.76%
CYP3A4 substrate + 0.6637 66.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition - 0.7985 79.85%
CYP2C9 inhibition - 0.7599 75.99%
CYP2C19 inhibition - 0.7111 71.11%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.8638 86.38%
CYP2C8 inhibition + 0.8568 85.68%
CYP inhibitory promiscuity - 0.7056 70.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6387 63.87%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8540 85.40%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7963 79.63%
Micronuclear + 0.5248 52.48%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9212 92.12%
Acute Oral Toxicity (c) III 0.6623 66.23%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.5968 59.68%
Glucocorticoid receptor binding + 0.6401 64.01%
Aromatase binding + 0.5548 55.48%
PPAR gamma + 0.7275 72.75%
Honey bee toxicity - 0.7139 71.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9645 96.45%

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 99.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.53% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.25% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL3194 P02766 Transthyretin 92.94% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.07% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.81% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.74% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.58% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.00% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.02% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.68% 85.14%
CHEMBL2535 P11166 Glucose transporter 85.54% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.62% 97.36%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.06% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.02% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.78% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.40% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.01% 85.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85092060
LOTUS LTS0007742
wikiData Q104972585