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[5-[3-Acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-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 e1736180-3ebc-4721-b70e-3c583ee9163b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)OC(=O)C)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)OC(=O)C)O)O
InChI InChI=1S/C36H42O19/c1-18(38)49-15-26-30(44)32(46)33(51-19(2)39)35(52-26)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)31(45)27(54-36)16-50-28(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 SRWBBSNPERFORL-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 [5-[3-Acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)oxolan-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 - 0.4636 46.36%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7879 78.79%
OATP2B1 inhibitior - 0.5787 57.87%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate - 0.6277 62.77%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.8132 81.32%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.8391 83.91%
CYP2C8 inhibition + 0.7445 74.45%
CYP inhibitory promiscuity - 0.8052 80.52%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6624 66.24%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.8436 84.36%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8753 87.53%
Acute Oral Toxicity (c) III 0.5881 58.81%
Estrogen receptor binding + 0.8401 84.01%
Androgen receptor binding + 0.6827 68.27%
Thyroid receptor binding + 0.5863 58.63%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.7690 76.90%
Honey bee toxicity - 0.7364 73.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9720 97.20%

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 98.45% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.06% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.01% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.98% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 93.94% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.67% 89.00%
CHEMBL3194 P02766 Transthyretin 92.27% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.17% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.48% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.45% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.06% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.32% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.21% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 83.00% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.92% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 82.50% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.11% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.50% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.23% 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.
Smilax china
Smilax riparia

Cross-Links

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PubChem 85246307
LOTUS LTS0137078
wikiData Q105259466