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methyl (2R)-2-[[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

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 79588400-abff-491d-b990-58a5c00c40d9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl (2R)-2-[[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES (Canonical) CC1(C(O1)CC2=C(C=CC(=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C
SMILES (Isomeric) CC1([C@H](O1)CC2=C(C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C
InChI InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18-,24-/m1/s1
InChI Key FWHAYHIGJSFGKO-HOYKHHGWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24O8
Molecular Weight 440.40 g/mol
Exact Mass 440.14711772 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R)-2-[[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9746 97.46%
Caco-2 - 0.6084 60.84%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7512 75.12%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8789 87.89%
OATP1B3 inhibitior - 0.2565 25.65%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9425 94.25%
P-glycoprotein inhibitior - 0.4664 46.64%
P-glycoprotein substrate - 0.6061 60.61%
CYP3A4 substrate + 0.6443 64.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.5280 52.80%
CYP2C9 inhibition + 0.5645 56.45%
CYP2C19 inhibition + 0.5802 58.02%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition - 0.7174 71.74%
CYP2C8 inhibition + 0.8864 88.64%
CYP inhibitory promiscuity + 0.6427 64.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9328 93.28%
Carcinogenicity (trinary) Non-required 0.4762 47.62%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8169 81.69%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7487 74.87%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7704 77.04%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5562 55.62%
Acute Oral Toxicity (c) III 0.3123 31.23%
Estrogen receptor binding + 0.8371 83.71%
Androgen receptor binding + 0.8111 81.11%
Thyroid receptor binding + 0.6455 64.55%
Glucocorticoid receptor binding + 0.8185 81.85%
Aromatase binding + 0.6545 65.45%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.48% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.77% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.52% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.27% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.39% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.90% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.68% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.87% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.89% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.06% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.54% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.25% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.90% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.60% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.23% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.28% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.88% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.69% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.33% 98.75%

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 38347971
LOTUS LTS0117596
wikiData Q105003261