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[6-[2,5-Bis(hydroxymethyl)-3,4-bis[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4,5-trimethoxyphenyl)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 284f9c50-f0f3-422d-aafe-598986c8849f
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [6-[2,5-bis(hydroxymethyl)-3,4-bis[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3
InChI Key SAEYGRJAEJSGJJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H58O23
Molecular Weight 1003.00 g/mol
Exact Mass 1002.33688809 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 23
H-Bond Donor 5
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2,5-Bis(hydroxymethyl)-3,4-bis[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4,5-trimethoxyphenyl)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 - 0.7827 78.27%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7023 70.23%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9521 95.21%
P-glycoprotein inhibitior + 0.7674 76.74%
P-glycoprotein substrate - 0.7377 73.77%
CYP3A4 substrate + 0.6596 65.96%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition - 0.7802 78.02%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.8158 81.58%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8796 87.96%
CYP2C8 inhibition + 0.7319 73.19%
CYP inhibitory promiscuity - 0.7421 74.21%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.7678 76.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8467 84.67%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.7824 78.24%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9141 91.41%
Acute Oral Toxicity (c) III 0.6316 63.16%
Estrogen receptor binding + 0.8085 80.85%
Androgen receptor binding + 0.6504 65.04%
Thyroid receptor binding + 0.6206 62.06%
Glucocorticoid receptor binding + 0.7538 75.38%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.6720 67.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9374 93.74%

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 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.87% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.52% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.04% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.79% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.69% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.15% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.04% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.37% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.01% 92.50%
CHEMBL4302 P08183 P-glycoprotein 1 85.54% 92.98%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.86% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.67% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.08% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.77% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.95% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.04% 95.50%

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 162926198
LOTUS LTS0191500
wikiData Q105248819