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[2-Methoxy-6-sulfanyl-4-[[3,4,5-trihydroxy-6-[2-methoxy-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phenoxy]oxan-2-yl]methoxy]phenyl] methyl carbonate

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 abc80c3c-9333-4de4-8906-64e74ab5a275
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [2-methoxy-6-sulfanyl-4-[[3,4,5-trihydroxy-6-[2-methoxy-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phenoxy]oxan-2-yl]methoxy]phenyl] methyl carbonate
SMILES (Canonical) COC1=C(C=CC(=C1)OCC2C(C(C(C(O2)O)O)O)O)OC3C(C(C(C(O3)COC4=CC(=C(C(=C4)S)OC(=O)OC)OC)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)OCC2C(C(C(C(O2)O)O)O)O)OC3C(C(C(C(O3)COC4=CC(=C(C(=C4)S)OC(=O)OC)OC)O)O)O
InChI InChI=1S/C28H36O17S/c1-37-14-6-11(40-9-16-19(29)21(31)23(33)26(35)42-16)4-5-13(14)43-27-24(34)22(32)20(30)17(44-27)10-41-12-7-15(38-2)25(18(46)8-12)45-28(36)39-3/h4-8,16-17,19-24,26-27,29-35,46H,9-10H2,1-3H3
InChI Key WJHZFEYZHVXHHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O17S
Molecular Weight 676.60 g/mol
Exact Mass 676.16732085 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.42
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Methoxy-6-sulfanyl-4-[[3,4,5-trihydroxy-6-[2-methoxy-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phenoxy]oxan-2-yl]methoxy]phenyl] methyl carbonate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6593 65.93%
Caco-2 - 0.8490 84.90%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9084 90.84%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8388 83.88%
P-glycoprotein inhibitior + 0.6721 67.21%
P-glycoprotein substrate - 0.6642 66.42%
CYP3A4 substrate + 0.6325 63.25%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8107 81.07%
CYP3A4 inhibition - 0.7550 75.50%
CYP2C9 inhibition - 0.7994 79.94%
CYP2C19 inhibition - 0.7131 71.31%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.7773 77.73%
CYP2C8 inhibition + 0.6218 62.18%
CYP inhibitory promiscuity + 0.5243 52.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6343 63.43%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.8346 83.46%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7687 76.87%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6406 64.06%
skin sensitisation - 0.8666 86.66%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.6585 65.85%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding - 0.4919 49.19%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.6701 67.01%
Aromatase binding + 0.5514 55.14%
PPAR gamma + 0.6677 66.77%
Honey bee toxicity - 0.7489 74.89%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6849 68.49%
Fish aquatic toxicity + 0.9239 92.39%

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 98.62% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.00% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.32% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.74% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.56% 94.00%
CHEMBL4208 P20618 Proteasome component C5 91.84% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.53% 96.00%
CHEMBL2535 P11166 Glucose transporter 90.25% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.22% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.50% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.71% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.45% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.05% 95.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.66% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.94% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.85% 94.80%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.36% 92.38%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.15% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.15% 95.89%

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 162862104
LOTUS LTS0000193
wikiData Q105306795