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Methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]methyl]-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 f8b0a6aa-7404-44bc-a05a-40dd2ec4021e
Taxonomy Organoheterocyclic compounds > Coumarans
IUPAC Name methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]methyl]-5-oxofuran-2-carboxylate
SMILES (Canonical) CC(C)(C1CC2=C(O1)C=C(C=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O
SMILES (Isomeric) CC(C)(C1CC2=C(O1)C=C(C=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O
InChI InChI=1S/C24H24O8/c1-23(2,29)18-11-15-5-4-13(10-17(15)31-18)12-24(22(28)30-3)19(20(26)21(27)32-24)14-6-8-16(25)9-7-14/h4-10,18,25-26,29H,11-12H2,1-3H3
InChI Key DXVJWCRTDUCRKF-UHFFFAOYSA-N
Popularity 0 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) 123.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]methyl]-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 + 0.9877 98.77%
Caco-2 - 0.7323 73.23%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7208 72.08%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior - 0.4470 44.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.6422 64.22%
P-glycoprotein substrate + 0.5218 52.18%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.5998 59.98%
CYP2C9 inhibition + 0.6998 69.98%
CYP2C19 inhibition - 0.5177 51.77%
CYP2D6 inhibition - 0.8587 85.87%
CYP1A2 inhibition - 0.7515 75.15%
CYP2C8 inhibition + 0.8159 81.59%
CYP inhibitory promiscuity + 0.7083 70.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4903 49.03%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8151 81.51%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6573 65.73%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7984 79.84%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8279 82.79%
Acute Oral Toxicity (c) I 0.4162 41.62%
Estrogen receptor binding + 0.8268 82.68%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.6009 60.09%
Glucocorticoid receptor binding + 0.7592 75.92%
Aromatase binding + 0.5875 58.75%
PPAR gamma + 0.7565 75.65%
Honey bee toxicity - 0.7904 79.04%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9961 99.61%

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 99.42% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.46% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.34% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.13% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.37% 96.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.15% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.18% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.83% 92.29%
CHEMBL3401 O75469 Pregnane X receptor 87.57% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.96% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.30% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.52% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.95% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 83.74% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.21% 95.50%
CHEMBL2535 P11166 Glucose transporter 82.85% 98.75%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.55% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.11% 97.33%

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 162954551
LOTUS LTS0233347
wikiData Q104991213