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[6-[4-Acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 4585c7de-2ae4-418e-b835-12bf08022643
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[4-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES (Canonical) CC(=O)OC1C(OC(C1OC(=O)C=CC2=CC(=C(C=C2)O)OC)(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O)O)CO
SMILES (Isomeric) CC(=O)OC1C(OC(C1OC(=O)C=CC2=CC(=C(C=C2)O)OC)(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O)O)CO
InChI InChI=1S/C40H50O23/c1-18(44)57-36-26(15-42)62-40(17-43,37(36)61-29(47)11-7-19-4-8-21(45)23(12-19)54-2)63-39-35(53)33(51)31(49)27(60-39)16-56-28(46)10-6-20-5-9-22(24(13-20)55-3)58-38-34(52)32(50)30(48)25(14-41)59-38/h4-13,25-27,30-39,41-43,45,48-53H,14-17H2,1-3H3
InChI Key MFDPDDDKPVHFAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O23
Molecular Weight 898.80 g/mol
Exact Mass 898.27428784 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -3.39
H-Bond Acceptor 23
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-Acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.8701 87.01%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7023 70.23%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8404 84.04%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9137 91.37%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate - 0.5624 56.24%
CYP3A4 substrate + 0.6884 68.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
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 + 0.7969 79.69%
CYP inhibitory promiscuity - 0.7421 74.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8149 81.49%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9080 90.80%
Acute Oral Toxicity (c) III 0.6316 63.16%
Estrogen receptor binding + 0.8395 83.95%
Androgen receptor binding + 0.6477 64.77%
Thyroid receptor binding + 0.5980 59.80%
Glucocorticoid receptor binding + 0.7259 72.59%
Aromatase binding + 0.5526 55.26%
PPAR gamma + 0.7893 78.93%
Honey bee toxicity - 0.6967 69.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 99.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.75% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.76% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.21% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.62% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.60% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.27% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.55% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.38% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.04% 90.00%
CHEMBL3194 P02766 Transthyretin 87.19% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.31% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.72% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 83.20% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.83% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.90% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.30% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.73% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.12% 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.
Lilium longiflorum
Lilium mackliniae

Cross-Links

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PubChem 162994638
LOTUS LTS0217048
wikiData Q105162584