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[(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (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 1de2000a-febb-4f9c-acff-a8b58c3aeaa3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)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)O)OC)OC(=O)C)O)O)CO
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H](O[C@@]([C@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OC(=O)C)O)O)CO
InChI InChI=1S/C36H42O19/c1-18(39)50-32-27(16-49-28(43)11-7-20-5-9-22(41)24(13-20)47-3)52-35(31(46)30(32)45)55-36(17-38)34(33(51-19(2)40)26(15-37)54-36)53-29(44)12-8-21-6-10-23(42)25(14-21)48-4/h5-14,26-27,30-35,37-38,41-42,45-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27-,30-,31-,32-,33-,34+,35-,36+/m1/s1
InChI Key IATDAONUNUCWNX-FVDAWXQDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H42O19
Molecular Weight 778.70 g/mol
Exact Mass 778.23202911 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.30
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6R)-3-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (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 - 0.6299 62.99%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8223 82.23%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9442 94.42%
P-glycoprotein inhibitior + 0.7626 76.26%
P-glycoprotein substrate - 0.6491 64.91%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.6649 66.49%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.6936 69.36%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.7476 74.76%
CYP inhibitory promiscuity - 0.6591 65.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5955 59.55%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.8599 85.99%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6524 65.24%
Micronuclear - 0.5326 53.26%
Hepatotoxicity - 0.7949 79.49%
skin sensitisation - 0.7932 79.32%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8624 86.24%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.8508 85.08%
Androgen receptor binding + 0.6813 68.13%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.7304 73.04%
Aromatase binding + 0.6080 60.80%
PPAR gamma + 0.7603 76.03%
Honey bee toxicity - 0.7201 72.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9445 94.45%

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 99.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.46% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.88% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 95.76% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.24% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.75% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.54% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.53% 95.50%
CHEMBL3194 P02766 Transthyretin 87.18% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.12% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.05% 92.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.90% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.84% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.69% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 80.21% 92.50%

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 mackliniae

Cross-Links

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PubChem 101608822
LOTUS LTS0046077
wikiData Q105036274