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(E)-N-[2-[4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyphenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide

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 1410a5e1-c4bd-46f2-a5a8-6ad6407d19a9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (E)-N-[2-[4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyphenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC(=O)C=CC3=CC=C(C=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC(=O)/C=C/C3=CC=C(C=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/b12-7+/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1
InChI Key YRGVFOFEUQMGQT-BZZIOBFNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H49NO17
Molecular Weight 767.80 g/mol
Exact Mass 767.30004909 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -3.08
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[2-[4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyphenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7072 70.72%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5576 55.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9217 92.17%
P-glycoprotein inhibitior + 0.6779 67.79%
P-glycoprotein substrate + 0.5966 59.66%
CYP3A4 substrate + 0.6567 65.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition - 0.9042 90.42%
CYP2C9 inhibition - 0.8850 88.50%
CYP2C19 inhibition - 0.9273 92.73%
CYP2D6 inhibition - 0.6633 66.33%
CYP1A2 inhibition - 0.9187 91.87%
CYP2C8 inhibition + 0.6445 64.45%
CYP inhibitory promiscuity - 0.8476 84.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6587 65.87%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8707 87.07%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9571 95.71%
Acute Oral Toxicity (c) III 0.7256 72.56%
Estrogen receptor binding + 0.7364 73.64%
Androgen receptor binding + 0.6367 63.67%
Thyroid receptor binding - 0.4911 49.11%
Glucocorticoid receptor binding + 0.6095 60.95%
Aromatase binding + 0.5326 53.26%
PPAR gamma + 0.6979 69.79%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7806 78.06%

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 98.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.09% 96.00%
CHEMBL2581 P07339 Cathepsin D 95.17% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.80% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.17% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.70% 81.11%
CHEMBL4208 P20618 Proteasome component C5 91.10% 90.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.35% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.90% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.64% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.86% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.21% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.02% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.88% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.13% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 83.46% 95.93%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.43% 87.67%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.21% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.46% 86.92%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.23% 89.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.69% 94.33%

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.
Teucrium viscidum

Cross-Links

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PubChem 76324844
LOTUS LTS0102988
wikiData Q105352782