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[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-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 1aae994f-3158-479e-bb9f-bda5563c70ae
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40O14/c1-16-25(36)27(38)26(37)23(43-16)15-42-30-28(39)31(41-12-11-17-3-7-19(33)8-4-17)44-22(14-32)29(30)45-24(35)10-6-18-5-9-20(34)21(13-18)40-2/h3-10,13,16,22-23,25-34,36-39H,11-12,14-15H2,1-2H3/b10-6+/t16-,22+,23-,25-,26-,27+,28+,29+,30+,31+/m0/s1
InChI Key VCVDCGNCACPEQN-MXIJRSCASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O14
Molecular Weight 636.60 g/mol
Exact Mass 636.24180595 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.38
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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CHEMBL590396

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-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 - 0.7885 78.85%
Caco-2 - 0.8989 89.89%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7310 73.10%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9561 95.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7729 77.29%
P-glycoprotein inhibitior - 0.5086 50.86%
P-glycoprotein substrate + 0.5237 52.37%
CYP3A4 substrate + 0.6589 65.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.7931 79.31%
CYP2C19 inhibition - 0.8597 85.97%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8725 87.25%
CYP2C8 inhibition + 0.8226 82.26%
CYP inhibitory promiscuity - 0.7393 73.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7017 70.17%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.8330 83.30%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6708 67.08%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.9699 96.99%
Acute Oral Toxicity (c) III 0.7791 77.91%
Estrogen receptor binding + 0.7582 75.82%
Androgen receptor binding - 0.6210 62.10%
Thyroid receptor binding - 0.5203 52.03%
Glucocorticoid receptor binding + 0.6187 61.87%
Aromatase binding + 0.5273 52.73%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.7025 70.25%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7253 72.53%

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 99.40% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.35% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.93% 99.17%
CHEMBL3194 P02766 Transthyretin 95.28% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.81% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.69% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.48% 86.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.94% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 89.80% 94.73%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.99% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.68% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.21% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.90% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.57% 95.56%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 82.61% 97.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.12% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.84% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.71% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.33% 92.50%

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 46228755
LOTUS LTS0073112
wikiData Q105283976