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[3,4-Dihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 07c4df0a-740d-4a2c-a63e-6829e81aa230
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [3,4-dihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H54O24/c1-54-20-10-18(11-21(55-2)29(20)47)6-8-27(45)59-16-26-31(49)34(52)37(63-39-35(53)33(51)30(48)24(14-42)60-39)40(61-26)65-41(17-44)38(32(50)25(15-43)64-41)62-28(46)9-7-19-12-22(56-3)36(58-5)23(13-19)57-4/h6-13,24-26,30-35,37-40,42-44,47-53H,14-17H2,1-5H3
InChI Key IBKGQOUOYNWRAL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H54O24
Molecular Weight 930.90 g/mol
Exact Mass 930.30050258 g/mol
Topological Polar Surface Area (TPSA) 347.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -3.29
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Dihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.8700 87.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7023 70.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8209 82.09%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8355 83.55%
P-glycoprotein inhibitior + 0.7249 72.49%
P-glycoprotein substrate - 0.5522 55.22%
CYP3A4 substrate + 0.6837 68.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
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 + 0.7800 78.00%
CYP inhibitory promiscuity - 0.7421 74.21%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6429 64.29%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.8319 83.19%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8984 89.84%
Acute Oral Toxicity (c) III 0.6316 63.16%
Estrogen receptor binding + 0.8105 81.05%
Androgen receptor binding + 0.6453 64.53%
Thyroid receptor binding + 0.5753 57.53%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding + 0.6024 60.24%
PPAR gamma + 0.7487 74.87%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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 99.37% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.41% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.87% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.76% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.40% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.31% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.47% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.66% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.54% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 87.23% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.23% 94.45%
CHEMBL3194 P02766 Transthyretin 85.30% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.90% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.19% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.79% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.82% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.35% 86.92%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.01% 83.57%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.99% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.40% 94.00%

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.
Polygala karensium

Cross-Links

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PubChem 73091573
LOTUS LTS0090525
wikiData Q105036546