1-Allyl-2,3-methylendioxy-5-methoxybenzol

Details

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Internal ID ab014b71-7129-42cc-ad5d-5cd348acdc8f
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 6-methoxy-4-prop-2-enyl-1,3-benzodioxole
SMILES (Canonical) COC1=CC(=C2C(=C1)OCO2)CC=C
SMILES (Isomeric) COC1=CC(=C2C(=C1)OCO2)CC=C
InChI InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)6-10-11(8)14-7-13-10/h3,5-6H,1,4,7H2,2H3
InChI Key HFGSPIVAGONERP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H12O3
Molecular Weight 192.21 g/mol
Exact Mass 192.078644241 g/mol
Topological Polar Surface Area (TPSA) 27.70 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 3
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 1-Allyl-2,3-methylendioxy-5-methoxybenzol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.7625 76.25%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6674 66.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9364 93.64%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6417 64.17%
P-glycoprotein inhibitior - 0.9725 97.25%
P-glycoprotein substrate - 0.9514 95.14%
CYP3A4 substrate - 0.6328 63.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4419 44.19%
CYP3A4 inhibition + 0.7861 78.61%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.7984 79.84%
CYP2D6 inhibition + 0.6078 60.78%
CYP1A2 inhibition + 0.7513 75.13%
CYP2C8 inhibition - 0.8580 85.80%
CYP inhibitory promiscuity + 0.8835 88.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8948 89.48%
Carcinogenicity (trinary) Warning 0.4435 44.35%
Eye corrosion - 0.9211 92.11%
Eye irritation + 0.9655 96.55%
Skin irritation - 0.6362 63.62%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4929 49.29%
Micronuclear - 0.5660 56.60%
Hepatotoxicity + 0.6305 63.05%
skin sensitisation + 0.7022 70.22%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.5197 51.97%
Acute Oral Toxicity (c) III 0.7869 78.69%
Estrogen receptor binding - 0.8293 82.93%
Androgen receptor binding - 0.5703 57.03%
Thyroid receptor binding - 0.6322 63.22%
Glucocorticoid receptor binding - 0.8563 85.63%
Aromatase binding - 0.7736 77.36%
PPAR gamma - 0.5593 55.93%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9383 93.83%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.47% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL240 Q12809 HERG 93.82% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.69% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.91% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.40% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.88% 94.80%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.71% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.36% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.67% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.13% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.20% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.42% 90.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.78% 80.96%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.18% 99.17%

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.
Piper auritum

Cross-Links

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PubChem 14259136
LOTUS LTS0096082
wikiData Q105027301