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[2-[4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

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 42bc47e7-e8e7-4c04-ab03-c709e5cd36b3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O)O
InChI InChI=1S/C51H60O29/c1-22(54)70-19-32-37(62)41(66)43(68)49(74-32)76-44-38(63)33(20-71-34(59)13-9-23-7-11-26(55)28(57)15-23)75-50(45(44)77-48-42(67)40(65)36(61)30(17-52)73-48)80-51(21-72-35(60)14-10-24-8-12-27(56)29(58)16-24)46(39(64)31(18-53)79-51)78-47(69)25-5-3-2-4-6-25/h2-16,30-33,36-46,48-50,52-53,55-58,61-68H,17-21H2,1H3
InChI Key MISABXSHYLHQBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H60O29
Molecular Weight 1137.00 g/mol
Exact Mass 1136.32202587 g/mol
Topological Polar Surface Area (TPSA) 453.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.96
H-Bond Acceptor 29
H-Bond Donor 14
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6878 68.78%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7906 79.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9547 95.47%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7720 77.20%
P-glycoprotein inhibitior + 0.7320 73.20%
P-glycoprotein substrate - 0.5236 52.36%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.8615 86.15%
CYP2C9 inhibition - 0.8407 84.07%
CYP2C19 inhibition - 0.8129 81.29%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.8613 86.13%
CYP2C8 inhibition + 0.8297 82.97%
CYP inhibitory promiscuity - 0.7438 74.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6802 68.02%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8334 83.34%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7736 77.36%
Micronuclear - 0.6026 60.26%
Hepatotoxicity - 0.8164 81.64%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7394 73.94%
Acute Oral Toxicity (c) III 0.6461 64.61%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding + 0.5952 59.52%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6683 66.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9784 97.84%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.75% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.93% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.45% 96.00%
CHEMBL2581 P07339 Cathepsin D 93.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.39% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.43% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.90% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 90.62% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 90.50% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.80% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.78% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.60% 99.17%
CHEMBL5028 O14672 ADAM10 84.04% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.62% 91.19%
CHEMBL3194 P02766 Transthyretin 83.10% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.09% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.94% 95.83%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.99% 95.50%

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.
Polygala wattersii

Cross-Links

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PubChem 85246882
LOTUS LTS0262683
wikiData Q105165203