[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID 5a6fdcd8-03fd-4eef-aee5-f179d5b0e063
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CCOC(COC1C(C(C(C(O1)CO)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
SMILES (Isomeric) CCOC(COC1C(C(C(C(O1)CO)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
InChI InChI=1S/C37H50O21/c1-3-51-24(17-6-8-19(41)21(43)11-17)14-52-35-31(50)34(33(23(13-39)55-35)56-25(44)9-5-16-4-7-18(40)20(42)10-16)58-36-30(49)28(47)32(15(2)53-36)57-37-29(48)27(46)26(45)22(12-38)54-37/h4-11,15,22-24,26-43,45-50H,3,12-14H2,1-2H3
InChI Key IARYPFMPULQNLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O21
Molecular Weight 830.80 g/mol
Exact Mass 830.28445860 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.66
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-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 - 0.6082 60.82%
Caco-2 - 0.8872 88.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7785 77.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8580 85.80%
OATP1B3 inhibitior + 0.9510 95.10%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5977 59.77%
P-glycoprotein inhibitior + 0.6428 64.28%
P-glycoprotein substrate - 0.5129 51.29%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.7657 76.57%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.7793 77.93%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.8345 83.45%
CYP2C8 inhibition + 0.6403 64.03%
CYP inhibitory promiscuity - 0.5927 59.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6771 67.71%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.8453 84.53%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6693 66.93%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.8198 81.98%
skin sensitisation - 0.8096 80.96%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9447 94.47%
Acute Oral Toxicity (c) III 0.7345 73.45%
Estrogen receptor binding + 0.7801 78.01%
Androgen receptor binding - 0.5702 57.02%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.6124 61.24%
Aromatase binding - 0.5088 50.88%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.6785 67.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9662 96.62%

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 99.63% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.07% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.32% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.74% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.80% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.10% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.13% 95.56%
CHEMBL3194 P02766 Transthyretin 86.67% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 84.57% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.91% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.44% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.28% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.90% 94.80%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.45% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.69% 93.56%

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.
Boschniakia rossica

Cross-Links

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PubChem 72987807
LOTUS LTS0208902
wikiData Q105036260