CID 155569885
| Internal ID | 068fa4bc-0caf-49c7-afc8-1da460a3b3f2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(2,2-dimethylcyclopropyl)-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | CC1(CC1C2=C(C3=CC=CC=C3N2)C=O)C |
| SMILES (Isomeric) | CC1(CC1C2=C(C3=CC=CC=C3N2)C=O)C |
| InChI | InChI=1S/C14H15NO/c1-14(2)7-11(14)13-10(8-16)9-5-3-4-6-12(9)15-13/h3-6,8,11,15H,7H2,1-2H3 |
| InChI Key | ZQLVSTSSSSJZFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H15NO |
| Molecular Weight | 213.27 g/mol |
| Exact Mass | 213.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7910 | 79.10% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5415 | 54.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7201 | 72.01% |
| P-glycoprotein inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein substrate | - | 0.8726 | 87.26% |
| CYP3A4 substrate | + | 0.5388 | 53.88% |
| CYP2C9 substrate | + | 0.6110 | 61.10% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | + | 0.6506 | 65.06% |
| CYP2C9 inhibition | - | 0.6208 | 62.08% |
| CYP2C19 inhibition | + | 0.6575 | 65.75% |
| CYP2D6 inhibition | - | 0.7951 | 79.51% |
| CYP1A2 inhibition | + | 0.7524 | 75.24% |
| CYP2C8 inhibition | - | 0.8128 | 81.28% |
| CYP inhibitory promiscuity | + | 0.7126 | 71.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.5550 | 55.50% |
| Skin irritation | - | 0.7104 | 71.04% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7347 | 73.47% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | - | 0.7068 | 70.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4583 | 45.83% |
| Acute Oral Toxicity (c) | III | 0.6222 | 62.22% |
| Estrogen receptor binding | + | 0.7235 | 72.35% |
| Androgen receptor binding | + | 0.5441 | 54.41% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | - | 0.7846 | 78.46% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | - | 0.4936 | 49.36% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 98.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.58% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.55% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.73% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.77% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.73% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.84% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.07% | 85.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.09% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.45% | 89.44% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.00% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.84% | 81.14% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 80.62% | 93.10% |
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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| PubChem | 155569885 |
| LOTUS | LTS0104811 |
| wikiData | Q104202689 |