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[3-Hydroxy-5-(hydroxymethyl)-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 6950edb5-8f3e-4862-ace4-e3a5111f4c7d
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
IUPAC Name [3-hydroxy-5-(hydroxymethyl)-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/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-32(46)53-19-29-34(48)36(50)37(51)39(55-29)58-40(21-41)38(56-33(47)17-8-23-4-12-26(43)13-5-23)35(49)30(57-40)20-54-31(45)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3
InChI Key WYNKDHNSWBVRAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H42O18
Molecular Weight 810.70 g/mol
Exact Mass 810.23711449 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-5-(hydroxymethyl)-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 - 0.7896 78.96%
Caco-2 - 0.8858 88.58%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7330 73.30%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9647 96.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8874 88.74%
P-glycoprotein inhibitior + 0.7114 71.14%
P-glycoprotein substrate - 0.6510 65.10%
CYP3A4 substrate + 0.6610 66.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.8175 81.75%
CYP2C9 inhibition - 0.8078 80.78%
CYP2C19 inhibition - 0.7609 76.09%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8842 88.42%
CYP2C8 inhibition + 0.8249 82.49%
CYP inhibitory promiscuity - 0.7424 74.24%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.8494 84.94%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8557 85.57%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8167 81.67%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9033 90.33%
Acute Oral Toxicity (c) III 0.6819 68.19%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.6690 66.90%
Thyroid receptor binding + 0.5592 55.92%
Glucocorticoid receptor binding + 0.6433 64.33%
Aromatase binding + 0.5658 56.58%
PPAR gamma + 0.7426 74.26%
Honey bee toxicity - 0.7375 73.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9224 92.24%

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 99.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.61% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.29% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.50% 95.56%
CHEMBL3194 P02766 Transthyretin 93.13% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.81% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.35% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.71% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.54% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.61% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.06% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.42% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.19% 97.09%
CHEMBL2535 P11166 Glucose transporter 84.89% 98.75%
CHEMBL4208 P20618 Proteasome component C5 84.72% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.29% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.87% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.69% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 80.53% 91.49%

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 78101746
LOTUS LTS0016544
wikiData Q105322436