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2-[[5-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]oxy-3,4-dihydroxy-6-[2-(3-hydroxyprop-1-enyl)phenoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 697474c0-6b6b-40fa-bea7-71bbc9812fd2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[[5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]oxy-3,4-dihydroxy-6-[2-(3-hydroxyprop-1-enyl)phenoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC=C3C=CCO)OC4C(C(C(OC4OCC5=CC=CC=C5)COC6C(C(CO6)(CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC=C3C=CCO)OC4C(C(C(OC4OCC5=CC=CC=C5)COC6C(C(CO6)(CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H54O20/c1-19-25(42)28(45)31(48)35(55-19)52-15-24-27(44)30(47)33(37(58-24)56-22-12-6-5-10-21(22)11-7-13-40)59-32-29(46)26(43)23(16-53-38-34(49)39(50,17-41)18-54-38)57-36(32)51-14-20-8-3-2-4-9-20/h2-12,19,23-38,40-50H,13-18H2,1H3
InChI Key MQBGJIQDVYJCON-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54O20
Molecular Weight 842.80 g/mol
Exact Mass 842.32084411 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.76
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]oxy-3,4-dihydroxy-6-[2-(3-hydroxyprop-1-enyl)phenoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6459 64.59%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7362 73.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8168 81.68%
P-glycoprotein inhibitior + 0.6383 63.83%
P-glycoprotein substrate + 0.5302 53.02%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 0.6204 62.04%
CYP2D6 substrate - 0.8439 84.39%
CYP3A4 inhibition - 0.9107 91.07%
CYP2C9 inhibition - 0.8747 87.47%
CYP2C19 inhibition - 0.8273 82.73%
CYP2D6 inhibition - 0.8929 89.29%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.7091 70.91%
CYP inhibitory promiscuity - 0.6943 69.43%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5698 56.98%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.8324 83.24%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8680 86.80%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8149 81.49%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8161 81.61%
Acute Oral Toxicity (c) III 0.6762 67.62%
Estrogen receptor binding + 0.7853 78.53%
Androgen receptor binding + 0.5668 56.68%
Thyroid receptor binding - 0.4939 49.39%
Glucocorticoid receptor binding + 0.5570 55.70%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.7559 75.59%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8782 87.82%

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 98.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.37% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.90% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.80% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.77% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.44% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.06% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.85% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.24% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.58% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.72% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.36% 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 74941418
LOTUS LTS0210339
wikiData Q105169865