7-Formyl-3-methoxy-5-methylindanone
| Internal ID | 94df85e4-dbcc-43b5-af70-7cd1d3614722 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 1-methoxy-6-methyl-3-oxo-1,2-dihydroindene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3 |
| InChI Key | VNNRAAJVRAAXSH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.22 g/mol |
| Exact Mass | 204.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL449418 |
| SCHEMBL17866975 |
| DTXSID701047753 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5996 | 59.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7421 | 74.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9838 | 98.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7814 | 78.14% |
| P-glycoprotein inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein substrate | - | 0.9125 | 91.25% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7889 | 78.89% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | - | 0.8687 | 86.87% |
| CYP2C19 inhibition | - | 0.8353 | 83.53% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | + | 0.7843 | 78.43% |
| CYP2C8 inhibition | - | 0.8810 | 88.10% |
| CYP inhibitory promiscuity | - | 0.8872 | 88.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7983 | 79.83% |
| Carcinogenicity (trinary) | Non-required | 0.6321 | 63.21% |
| Eye corrosion | - | 0.7892 | 78.92% |
| Eye irritation | + | 0.6087 | 60.87% |
| Skin irritation | - | 0.6525 | 65.25% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7205 | 72.05% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | - | 0.6662 | 66.62% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7914 | 79.14% |
| Glucocorticoid receptor binding | - | 0.7172 | 71.72% |
| Aromatase binding | - | 0.7713 | 77.13% |
| PPAR gamma | - | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.7094 | 70.94% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.50% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.44% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.47% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.28% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.68% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 11820228 |
| LOTUS | LTS0149357 |
| wikiData | Q77518244 |