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[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(1R)-1,2-dihydroxyethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate

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 476d45fa-0e07-4139-b241-967c182d5a18
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(1R)-1,2-dihydroxyethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate
SMILES (Canonical) COC1=CC=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)C(CO)O)OC)O)O)O)O
SMILES (Isomeric) COC1=CC=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)[C@H](CO)O)OC)O)O)O)O
InChI InChI=1S/C28H36O15/c1-37-16-6-3-14(4-7-16)25(35)40-12-28(36)13-41-27(24(28)34)39-11-20-21(31)22(32)23(33)26(43-20)42-18-8-5-15(17(30)10-29)9-19(18)38-2/h3-9,17,20-24,26-27,29-34,36H,10-13H2,1-2H3/t17-,20+,21+,22-,23+,24-,26+,27+,28+/m0/s1
InChI Key IYWMXLVTJMHOKZ-XCKGQVDLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O15
Molecular Weight 612.60 g/mol
Exact Mass 612.20542044 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.76
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(1R)-1,2-dihydroxyethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6383 63.83%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7185 71.85%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4780 47.80%
P-glycoprotein inhibitior - 0.4343 43.43%
P-glycoprotein substrate + 0.5747 57.47%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.8995 89.95%
CYP2C19 inhibition - 0.8725 87.25%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6440 64.40%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.8385 83.85%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6666 66.66%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9273 92.73%
Acute Oral Toxicity (c) III 0.6940 69.40%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.5222 52.22%
Thyroid receptor binding + 0.5163 51.63%
Glucocorticoid receptor binding + 0.6799 67.99%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.7147 71.47%
Honey bee toxicity - 0.8046 80.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.7347 73.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL4208 P20618 Proteasome component C5 96.61% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.13% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.37% 99.17%
CHEMBL2535 P11166 Glucose transporter 91.32% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.27% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.92% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.37% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.63% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.03% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.10% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.42% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.41% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 86.06% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.45% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.58% 93.18%
CHEMBL2581 P07339 Cathepsin D 83.50% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.37% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.14% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.75% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.20% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162949577
LOTUS LTS0004842
wikiData Q105123015