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[5-[4,5-Dihydroxy-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate

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 e24a8c6b-d471-4dff-a69b-6619a54532e6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [5-[4,5-dihydroxy-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=C(C=C(C=C3)CCO)OC)CO)O)O)O
SMILES (Isomeric) CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=C(C=C(C=C3)CCO)OC)CO)O)O)O
InChI InChI=1S/C25H38O13/c1-4-13(2)22(31)34-11-25(32)12-35-24(21(25)30)38-20-19(29)18(28)17(10-27)37-23(20)36-15-6-5-14(7-8-26)9-16(15)33-3/h5-6,9,13,17-21,23-24,26-30,32H,4,7-8,10-12H2,1-3H3
InChI Key PSQDLUHLEIWGCS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O13
Molecular Weight 546.60 g/mol
Exact Mass 546.23124126 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.53
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[4,5-Dihydroxy-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5615 56.15%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7489 74.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4559 45.59%
P-glycoprotein inhibitior - 0.5380 53.80%
P-glycoprotein substrate + 0.5982 59.82%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition - 0.7095 70.95%
CYP2C9 inhibition - 0.7731 77.31%
CYP2C19 inhibition - 0.8446 84.46%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.7820 78.20%
CYP2C8 inhibition + 0.6928 69.28%
CYP inhibitory promiscuity - 0.8586 85.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6169 61.69%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7767 77.67%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7387 73.87%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8771 87.71%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8990 89.90%
Acute Oral Toxicity (c) III 0.4749 47.49%
Estrogen receptor binding + 0.6959 69.59%
Androgen receptor binding + 0.5269 52.69%
Thyroid receptor binding - 0.5471 54.71%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding + 0.6621 66.21%
PPAR gamma + 0.5523 55.23%
Honey bee toxicity - 0.7426 74.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.7426 74.26%

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 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.67% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.36% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.59% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.30% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.92% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.82% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.78% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.63% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.23% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.22% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.11% 97.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.36% 97.50%
CHEMBL4208 P20618 Proteasome component C5 81.86% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.16% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%

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.
Cucurbita pepo

Cross-Links

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PubChem 72984546
LOTUS LTS0002206
wikiData Q105214330