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[3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-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 5ce0ea14-39bf-48e6-9b90-cbb08fecdc39
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(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)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(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)O)O
InChI InChI=1S/C38H48O22/c1-52-21-11-17(3-7-19(21)42)6-10-27(44)58-35-30(47)24(14-40)59-38(35,16-41)60-37-34(51)32(49)29(46)25(57-37)15-54-26(43)9-5-18-4-8-20(22(12-18)53-2)55-36-33(50)31(48)28(45)23(13-39)56-36/h3-12,23-25,28-37,39-42,45-51H,13-16H2,1-2H3
InChI Key LNADBRJCSVTTPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O22
Molecular Weight 856.80 g/mol
Exact Mass 856.26372315 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -3.97
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-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 - 0.7932 79.32%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7226 72.26%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8166 81.66%
P-glycoprotein inhibitior + 0.7180 71.80%
P-glycoprotein substrate - 0.5960 59.60%
CYP3A4 substrate + 0.6664 66.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.7733 77.33%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7818 78.18%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8862 88.62%
CYP2C8 inhibition + 0.7956 79.56%
CYP inhibitory promiscuity - 0.7325 73.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6680 66.80%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8141 81.41%
Micronuclear - 0.5326 53.26%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8034 80.34%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9231 92.31%
Acute Oral Toxicity (c) III 0.6640 66.40%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.6449 64.49%
Thyroid receptor binding + 0.5654 56.54%
Glucocorticoid receptor binding + 0.6836 68.36%
Aromatase binding + 0.5636 56.36%
PPAR gamma + 0.7736 77.36%
Honey bee toxicity - 0.7192 71.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9363 93.63%

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 99.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.75% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.27% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.90% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.55% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.08% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.37% 85.14%
CHEMBL3194 P02766 Transthyretin 90.92% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 89.87% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.73% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.17% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.63% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.73% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.71% 89.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.10% 86.92%
CHEMBL2535 P11166 Glucose transporter 80.91% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.69% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.01% 92.62%

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 henryi
Lilium mackliniae

Cross-Links

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PubChem 162968896
LOTUS LTS0146523
wikiData Q105154234