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[2-[[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)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 43cd40bb-4112-4ba0-9da4-a6de50aa394b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [2-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C35H46O20/c1-14-31(55-35-28(46)25(43)24(42)21(12-36)52-35)26(44)29(47)34(51-14)50-13-22-32(54-23(41)7-4-15-2-5-17(37)19(39)10-15)27(45)30(48)33(53-22)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3
InChI Key BKESKOXPMZUPRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O20
Molecular Weight 786.70 g/mol
Exact Mass 786.25824385 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.19
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)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 - 0.7512 75.12%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.7836 78.36%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7960 79.60%
P-glycoprotein inhibitior + 0.6145 61.45%
P-glycoprotein substrate - 0.5842 58.42%
CYP3A4 substrate + 0.6601 66.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9295 92.95%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition + 0.7028 70.28%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6997 69.97%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.9316 93.16%
Acute Oral Toxicity (c) III 0.7702 77.02%
Estrogen receptor binding + 0.7459 74.59%
Androgen receptor binding - 0.8167 81.67%
Thyroid receptor binding - 0.4877 48.77%
Glucocorticoid receptor binding + 0.5922 59.22%
Aromatase binding - 0.4841 48.41%
PPAR gamma + 0.7128 71.28%
Honey bee toxicity - 0.6711 67.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7970 79.70%

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 99.70% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.60% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.02% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.43% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.14% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.05% 96.00%
CHEMBL3194 P02766 Transthyretin 93.31% 90.71%
CHEMBL2581 P07339 Cathepsin D 93.28% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.98% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.77% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.33% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.25% 97.36%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.29% 96.37%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.17% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.22% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.00% 95.93%

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.
Veronica turrilliana

Cross-Links

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PubChem 73307030
LOTUS LTS0026024
wikiData Q104937534