(3R)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one

Details

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Internal ID 7ce18a2a-0e82-414c-9f88-ccb0ed6f5fa8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (3R)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one
SMILES (Canonical) COC1=CC(=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)OC)OC
SMILES (Isomeric) COC1=CC(=C(C=C1)C(=O)C[C@H](C2=CC3=C(C=C2)OCO3)OC)OC
InChI InChI=1S/C19H20O6/c1-21-13-5-6-14(18(9-13)23-3)15(20)10-17(22-2)12-4-7-16-19(8-12)25-11-24-16/h4-9,17H,10-11H2,1-3H3/t17-/m1/s1
InChI Key DTXKPYYJPVZPRP-QGZVFWFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O6
Molecular Weight 344.40 g/mol
Exact Mass 344.12598835 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 + 0.9266 92.66%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6740 67.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9338 93.38%
OATP1B3 inhibitior + 0.9159 91.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8274 82.74%
P-glycoprotein inhibitior + 0.8580 85.80%
P-glycoprotein substrate - 0.8334 83.34%
CYP3A4 substrate - 0.5135 51.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7323 73.23%
CYP3A4 inhibition + 0.7102 71.02%
CYP2C9 inhibition + 0.6083 60.83%
CYP2C19 inhibition + 0.8149 81.49%
CYP2D6 inhibition - 0.6129 61.29%
CYP1A2 inhibition - 0.6384 63.84%
CYP2C8 inhibition - 0.8390 83.90%
CYP inhibitory promiscuity + 0.8385 83.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4968 49.68%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.7606 76.06%
Skin irritation - 0.8138 81.38%
Skin corrosion - 0.9732 97.32%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4081 40.81%
Micronuclear + 0.5592 55.92%
Hepatotoxicity - 0.6194 61.94%
skin sensitisation - 0.6422 64.22%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6452 64.52%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.9155 91.55%
Androgen receptor binding + 0.6007 60.07%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.8535 85.35%
Aromatase binding - 0.5693 56.93%
PPAR gamma + 0.6312 63.12%
Honey bee toxicity - 0.8931 89.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6649 66.49%
Fish aquatic toxicity + 0.9616 96.16%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.21% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.09% 96.77%
CHEMBL4208 P20618 Proteasome component C5 95.67% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.80% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.33% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.83% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.97% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.15% 86.33%
CHEMBL2535 P11166 Glucose transporter 86.89% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.04% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.47% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.31% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.65% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 82.13% 94.73%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.37% 81.11%

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.
Pongamia pinnata

Cross-Links

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PubChem 162874005
LOTUS LTS0041094
wikiData Q104989072