Torquatone

Details

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Internal ID 1449ee1d-01d7-45e9-a957-9673520b26b9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
SMILES (Canonical) CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)OC)C)OC
SMILES (Isomeric) CC1=C(C(=C(C(=C1OC)C(=O)CC(C)C)OC)C)OC
InChI InChI=1S/C16H24O4/c1-9(2)8-12(17)13-15(19-6)10(3)14(18-5)11(4)16(13)20-7/h9H,8H2,1-7H3
InChI Key PYUCCSKQLHUKCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H24O4
Molecular Weight 280.36 g/mol
Exact Mass 280.16745924 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.56
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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3567-96-2
3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
NSC83432
NCIOpen2_004597
CHEMBL1972146
SCHEMBL11422414
DTXSID80292527
PYUCCSKQLHUKCA-UHFFFAOYSA-N
NSC-83432
NCI60_041838
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Torquatone

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 + 0.8444 84.44%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.9038 90.38%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9750 97.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7636 76.36%
P-glycoprotein inhibitior - 0.7336 73.36%
P-glycoprotein substrate - 0.9343 93.43%
CYP3A4 substrate - 0.6270 62.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7189 71.89%
CYP3A4 inhibition - 0.7514 75.14%
CYP2C9 inhibition - 0.8879 88.79%
CYP2C19 inhibition + 0.6386 63.86%
CYP2D6 inhibition - 0.8149 81.49%
CYP1A2 inhibition + 0.8338 83.38%
CYP2C8 inhibition - 0.9718 97.18%
CYP inhibitory promiscuity - 0.6333 63.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6678 66.78%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.6690 66.90%
Eye irritation + 0.9560 95.60%
Skin irritation - 0.8805 88.05%
Skin corrosion - 0.9844 98.44%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6862 68.62%
Micronuclear - 0.7426 74.26%
Hepatotoxicity + 0.5909 59.09%
skin sensitisation - 0.6559 65.59%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity - 0.6273 62.73%
Acute Oral Toxicity (c) III 0.5793 57.93%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.7063 70.63%
Thyroid receptor binding + 0.5372 53.72%
Glucocorticoid receptor binding + 0.5529 55.29%
Aromatase binding - 0.5586 55.86%
PPAR gamma - 0.5558 55.58%
Honey bee toxicity - 0.9511 95.11%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7755 77.55%
Fish aquatic toxicity + 0.9395 93.95%

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 92.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.89% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.26% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.68% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.03% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.76% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.07% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.62% 94.45%

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.
Eucalyptus apodophylla
Eucalyptus caesia
Eucalyptus dolichorhyncha
Eucalyptus leucoxylon
Eucalyptus spathulata
Eucalyptus torquata

Cross-Links

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PubChem 256516
LOTUS LTS0104580
wikiData Q67880116