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[5-[3-Acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]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 16afb81f-7706-40d0-b682-7901bb294819
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [5-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]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)COC(=O)C)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)COC(=O)C)OC(=O)C)O)O
InChI InChI=1S/C38H44O20/c1-19(39)51-16-28-32(46)34(48)35(54-21(3)41)37(55-28)58-38(18-53-20(2)40)36(56-31(45)13-9-23-7-11-25(43)27(15-23)50-5)33(47)29(57-38)17-52-30(44)12-8-22-6-10-24(42)26(14-22)49-4/h6-15,28-29,32-37,42-43,46-48H,16-18H2,1-5H3
InChI Key DNLDBWLNDVWLHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O20
Molecular Weight 820.70 g/mol
Exact Mass 820.24259379 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 20
H-Bond Donor 5
Rotatable Bonds 16

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-5-(acetyloxymethyl)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]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 + 0.5827 58.27%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8138 81.38%
OATP2B1 inhibitior - 0.5784 57.84%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate - 0.6256 62.56%
CYP3A4 substrate + 0.6652 66.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.8739 87.39%
CYP2C9 inhibition - 0.7917 79.17%
CYP2C19 inhibition - 0.7730 77.30%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.8133 81.33%
CYP2C8 inhibition + 0.7761 77.61%
CYP inhibitory promiscuity - 0.7862 78.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6408 64.08%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.8471 84.71%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7089 70.89%
Micronuclear - 0.5152 51.52%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8875 88.75%
Acute Oral Toxicity (c) III 0.5955 59.55%
Estrogen receptor binding + 0.8541 85.41%
Androgen receptor binding + 0.7080 70.80%
Thyroid receptor binding + 0.6253 62.53%
Glucocorticoid receptor binding + 0.7594 75.94%
Aromatase binding + 0.5754 57.54%
PPAR gamma + 0.7712 77.12%
Honey bee toxicity - 0.7084 70.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9847 98.47%

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 98.70% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.83% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.31% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.66% 89.00%
CHEMBL3194 P02766 Transthyretin 92.06% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.53% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 91.42% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.16% 94.45%
CHEMBL4208 P20618 Proteasome component C5 89.20% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.52% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.19% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.48% 97.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.99% 89.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.63% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 83.14% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.38% 92.62%
CHEMBL2581 P07339 Cathepsin D 80.13% 98.95%

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.
Sparganium eurycarpum

Cross-Links

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PubChem 73798226
LOTUS LTS0126296
wikiData Q104985607