(3,3-Dimethyloxiran-2-yl)methyl 1,3-benzodioxole-5-carboxylate

Details

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Internal ID 9814d886-5546-4665-9471-7ed432ad1ea0
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (3,3-dimethyloxiran-2-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILES (Canonical) CC1(C(O1)COC(=O)C2=CC3=C(C=C2)OCO3)C
SMILES (Isomeric) CC1(C(O1)COC(=O)C2=CC3=C(C=C2)OCO3)C
InChI InChI=1S/C13H14O5/c1-13(2)11(18-13)6-15-12(14)8-3-4-9-10(5-8)17-7-16-9/h3-5,11H,6-7H2,1-2H3
InChI Key MNCWBEWAQSHYLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H14O5
Molecular Weight 250.25 g/mol
Exact Mass 250.08412354 g/mol
Topological Polar Surface Area (TPSA) 57.30 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,3-Dimethyloxiran-2-yl)methyl 1,3-benzodioxole-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 + 0.8247 82.47%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7300 73.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9329 93.29%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6569 65.69%
P-glycoprotein inhibitior - 0.9222 92.22%
P-glycoprotein substrate - 0.9506 95.06%
CYP3A4 substrate - 0.5270 52.70%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition + 0.7409 74.09%
CYP2C9 inhibition - 0.6396 63.96%
CYP2C19 inhibition + 0.6925 69.25%
CYP2D6 inhibition - 0.8304 83.04%
CYP1A2 inhibition + 0.5598 55.98%
CYP2C8 inhibition - 0.7166 71.66%
CYP inhibitory promiscuity + 0.6866 68.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4920 49.20%
Eye corrosion - 0.9788 97.88%
Eye irritation + 0.8517 85.17%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6141 61.41%
Hepatotoxicity + 0.5056 50.56%
skin sensitisation + 0.5593 55.93%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6040 60.40%
Acute Oral Toxicity (c) III 0.5006 50.06%
Estrogen receptor binding + 0.7481 74.81%
Androgen receptor binding + 0.5458 54.58%
Thyroid receptor binding + 0.7019 70.19%
Glucocorticoid receptor binding + 0.6663 66.63%
Aromatase binding + 0.6427 64.27%
PPAR gamma - 0.5534 55.34%
Honey bee toxicity - 0.9496 94.96%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9410 94.10%

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 96.84% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.06% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.42% 94.80%
CHEMBL2039 P27338 Monoamine oxidase B 94.22% 92.51%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.97% 94.45%
CHEMBL4208 P20618 Proteasome component C5 91.43% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.81% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.13% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.49% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.73% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.36% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL2581 P07339 Cathepsin D 82.73% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.15% 96.95%

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.
Trichocolea tomentella

Cross-Links

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PubChem 163049394
LOTUS LTS0227879
wikiData Q105168286