[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)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID ab3707a9-d4ca-4f49-b8f7-a935b0c75a85
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)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C35H46O20/c1-14-30(54-35-27(46)25(44)24(43)21(12-36)51-35)26(45)28(47)34(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)31(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3
InChI Key DPXFZCPIRZCXRV-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 [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)ethoxy]-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 - 0.7512 75.12%
Caco-2 - 0.8909 89.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7836 78.36%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7485 74.85%
P-glycoprotein inhibitior + 0.6059 60.59%
P-glycoprotein substrate - 0.6041 60.41%
CYP3A4 substrate + 0.6602 66.02%
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 + 0.7079 70.79%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7878 78.78%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.9499 94.99%
Acute Oral Toxicity (c) III 0.7702 77.02%
Estrogen receptor binding + 0.7440 74.40%
Androgen receptor binding - 0.6700 67.00%
Thyroid receptor binding + 0.5378 53.78%
Glucocorticoid receptor binding + 0.5471 54.71%
Aromatase binding - 0.5112 51.12%
PPAR gamma + 0.7044 70.44%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.73% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.48% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.95% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.45% 99.17%
CHEMBL3194 P02766 Transthyretin 93.43% 90.71%
CHEMBL2581 P07339 Cathepsin D 93.18% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.89% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 91.84% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.70% 86.92%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.87% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.11% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.61% 96.37%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.33% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.23% 95.50%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

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
Globularia bisnagarica
Globularia trichosantha

Cross-Links

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PubChem 162956870
LOTUS LTS0056663
wikiData Q104986771