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[(S)-(2-methoxyphenoxy)-[(3R,4R)-4-[(2-methoxyphenoxy)methyl]-5-oxooxolan-3-yl]methyl] 4-hydroxy-3-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 251b3611-f19f-4262-bec3-f5b5e5ce3c61
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
IUPAC Name [(S)-(2-methoxyphenoxy)-[(3R,4R)-4-[(2-methoxyphenoxy)methyl]-5-oxooxolan-3-yl]methyl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical) COC1=CC=CC=C1OCC2C(COC2=O)C(OC3=CC=CC=C3OC)OC(=O)C4=CC(=C(C=C4)O)OC
SMILES (Isomeric) COC1=CC=CC=C1OC[C@H]2[C@H](COC2=O)[C@@H](OC3=CC=CC=C3OC)OC(=O)C4=CC(=C(C=C4)O)OC
InChI InChI=1S/C28H28O10/c1-32-21-8-4-6-10-23(21)35-15-18-19(16-36-27(18)31)28(37-24-11-7-5-9-22(24)33-2)38-26(30)17-12-13-20(29)25(14-17)34-3/h4-14,18-19,28-29H,15-16H2,1-3H3/t18-,19-,28-/m0/s1
InChI Key BKZSDDOGLKIUHH-CLWPXKJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H28O10
Molecular Weight 524.50 g/mol
Exact Mass 524.16824709 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(S)-(2-methoxyphenoxy)-[(3R,4R)-4-[(2-methoxyphenoxy)methyl]-5-oxooxolan-3-yl]methyl] 4-hydroxy-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9535 95.35%
Caco-2 - 0.6693 66.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8951 89.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior + 0.9038 90.38%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9643 96.43%
P-glycoprotein inhibitior + 0.9114 91.14%
P-glycoprotein substrate + 0.5116 51.16%
CYP3A4 substrate + 0.6349 63.49%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8404 84.04%
CYP3A4 inhibition + 0.5731 57.31%
CYP2C9 inhibition + 0.8106 81.06%
CYP2C19 inhibition + 0.8107 81.07%
CYP2D6 inhibition - 0.9496 94.96%
CYP1A2 inhibition + 0.7182 71.82%
CYP2C8 inhibition + 0.7411 74.11%
CYP inhibitory promiscuity + 0.6385 63.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8905 89.05%
Skin irritation - 0.8945 89.45%
Skin corrosion - 0.9820 98.20%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7926 79.26%
Micronuclear + 0.5233 52.33%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8104 81.04%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5197 51.97%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6598 65.98%
Acute Oral Toxicity (c) III 0.6265 62.65%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding + 0.6244 62.44%
Glucocorticoid receptor binding + 0.8354 83.54%
Aromatase binding - 0.6156 61.56%
PPAR gamma + 0.5861 58.61%
Honey bee toxicity - 0.8792 87.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9915 99.15%

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 98.94% 91.11%
CHEMBL2535 P11166 Glucose transporter 96.10% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.98% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.93% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.17% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.09% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.34% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.32% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.03% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.75% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.82% 97.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.71% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.23% 92.62%
CHEMBL4208 P20618 Proteasome component C5 82.03% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.83% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.08% 95.50%

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.
Abies nephrolepis

Cross-Links

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PubChem 162970933
LOTUS LTS0026232
wikiData Q104937855