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[6-[4-Acetyloxy-5-(acetyloxymethyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 1bd6782f-2d7c-47e7-bef6-3771b22726d2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [6-[4-acetyloxy-5-(acetyloxymethyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)OC(=O)C
SMILES (Isomeric) CC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)OC(=O)C
InChI InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)36(17-37,54-27)55-35-32(46)31(45)30(44)26(52-35)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3
InChI Key RLSIGPOXWGCRQQ-UHFFFAOYSA-N
Popularity 0 references 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 [6-[4-Acetyloxy-5-(acetyloxymethyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 - 0.6703 67.03%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6938 69.38%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9421 94.21%
P-glycoprotein inhibitior + 0.7609 76.09%
P-glycoprotein substrate - 0.6474 64.74%
CYP3A4 substrate + 0.6702 67.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8392 83.92%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8564 85.64%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.8731 87.31%
CYP2C8 inhibition + 0.7466 74.66%
CYP inhibitory promiscuity - 0.7918 79.18%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6873 68.73%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.8379 83.79%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7444 74.44%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8892 88.92%
Acute Oral Toxicity (c) III 0.5989 59.89%
Estrogen receptor binding + 0.8552 85.52%
Androgen receptor binding + 0.6678 66.78%
Thyroid receptor binding + 0.5830 58.30%
Glucocorticoid receptor binding + 0.7224 72.24%
Aromatase binding + 0.6018 60.18%
PPAR gamma + 0.7628 76.28%
Honey bee toxicity - 0.7190 71.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9651 96.51%

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 99.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.82% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.27% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.22% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.01% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.01% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.60% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.41% 94.45%
CHEMBL4208 P20618 Proteasome component C5 89.69% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.64% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 89.32% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.45% 99.17%
CHEMBL3194 P02766 Transthyretin 85.72% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.95% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.65% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.34% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.96% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.88% 91.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.16% 96.90%

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 speciosum

Cross-Links

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PubChem 162940236
LOTUS LTS0243677
wikiData Q105240488