[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID 123d42e8-0bc3-4e96-a5e3-15f6172915d0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-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)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+/m0/s1
InChI Key YMWRMAOPKNYHMZ-AWLXQFOFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O19
Molecular Weight 770.70 g/mol
Exact Mass 770.26332923 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.16
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-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 - 0.7557 75.57%
Caco-2 - 0.9008 90.08%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 0.7245 72.45%
OATP1B1 inhibitior + 0.8889 88.89%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8296 82.96%
P-glycoprotein inhibitior - 0.4630 46.30%
P-glycoprotein substrate - 0.5932 59.32%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8501 85.01%
CYP2C9 inhibition - 0.6952 69.52%
CYP2C19 inhibition - 0.7989 79.89%
CYP2D6 inhibition - 0.8773 87.73%
CYP1A2 inhibition - 0.7943 79.43%
CYP2C8 inhibition + 0.7118 71.18%
CYP inhibitory promiscuity - 0.5577 55.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6826 68.26%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.8510 85.10%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3780 37.80%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.9569 95.69%
Acute Oral Toxicity (c) III 0.8151 81.51%
Estrogen receptor binding + 0.7686 76.86%
Androgen receptor binding - 0.7544 75.44%
Thyroid receptor binding + 0.5349 53.49%
Glucocorticoid receptor binding + 0.5946 59.46%
Aromatase binding + 0.5382 53.82%
PPAR gamma + 0.7009 70.09%
Honey bee toxicity - 0.6866 68.66%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8931 89.31%

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%
CHEMBL1951 P21397 Monoamine oxidase A 98.42% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.51% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.50% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.71% 94.73%
CHEMBL2581 P07339 Cathepsin D 92.53% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.47% 96.00%
CHEMBL3194 P02766 Transthyretin 92.46% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.69% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.11% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.97% 80.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.28% 86.92%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.08% 96.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.72% 96.37%

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.
Jasminum nudiflorum

Cross-Links

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PubChem 162961104
LOTUS LTS0174821
wikiData Q105350778