Methyl 2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

Details

Top
Internal ID 5bd29b97-2c90-4176-9310-992f77d47188
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
IUPAC Name methyl 2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
SMILES (Canonical) CC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)OC)OC)O
SMILES (Isomeric) CC(C)(C1CC2=C(O1)C(=CC(=C2)C(=O)OC)OC)O
InChI InChI=1S/C14H18O5/c1-14(2,16)11-7-8-5-9(13(15)18-4)6-10(17-3)12(8)19-11/h5-6,11,16H,7H2,1-4H3
InChI Key VNGATVVXBMMXIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H18O5
Molecular Weight 266.29 g/mol
Exact Mass 266.11542367 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 2-(2-hydroxypropan-2-yl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.8099 80.99%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7540 75.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8998 89.98%
OATP1B3 inhibitior + 0.8986 89.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8632 86.32%
P-glycoprotein inhibitior - 0.8989 89.89%
P-glycoprotein substrate - 0.8265 82.65%
CYP3A4 substrate + 0.5653 56.53%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.7597 75.97%
CYP3A4 inhibition - 0.7889 78.89%
CYP2C9 inhibition - 0.8197 81.97%
CYP2C19 inhibition - 0.7653 76.53%
CYP2D6 inhibition - 0.8857 88.57%
CYP1A2 inhibition - 0.5141 51.41%
CYP2C8 inhibition - 0.5705 57.05%
CYP inhibitory promiscuity - 0.9040 90.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9219 92.19%
Carcinogenicity (trinary) Non-required 0.4879 48.79%
Eye corrosion - 0.9683 96.83%
Eye irritation - 0.5211 52.11%
Skin irritation - 0.7300 73.00%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear - 0.6041 60.41%
Hepatotoxicity - 0.5016 50.16%
skin sensitisation - 0.7971 79.71%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7896 78.96%
Acute Oral Toxicity (c) III 0.5953 59.53%
Estrogen receptor binding + 0.5640 56.40%
Androgen receptor binding - 0.7196 71.96%
Thyroid receptor binding - 0.5397 53.97%
Glucocorticoid receptor binding - 0.6997 69.97%
Aromatase binding - 0.5409 54.09%
PPAR gamma + 0.5657 56.57%
Honey bee toxicity - 0.9134 91.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8691 86.91%

Targets

Top

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 95.31% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.91% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.28% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.60% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 85.81% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.31% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.26% 94.00%
CHEMBL2535 P11166 Glucose transporter 84.97% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.88% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.58% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.67% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.25% 85.14%

Plants that contains it

Top
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.
Zanthoxylum wutaiense

Cross-Links

Top
PubChem 71723472
LOTUS LTS0132259
wikiData Q105289591