Indiacen A
| Internal ID | 4cb37903-b918-491c-9a80-34f4e51c3c10 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | CC(=C)C=CC1=C2C(=CC=C1)NC=C2C=O |
| SMILES (Isomeric) | CC(=C)/C=C/C1=C2C(=CC=C1)NC=C2C=O |
| InChI | InChI=1S/C14H13NO/c1-10(2)6-7-11-4-3-5-13-14(11)12(9-16)8-15-13/h3-9,15H,1H2,2H3/b7-6+ |
| InChI Key | AXOXRKLGTGXWJN-VOTSOKGWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H13NO |
| Molecular Weight | 211.26 g/mol |
| Exact Mass | 211.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL2152638 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6261 | 62.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4566 | 45.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4724 | 47.24% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.8033 | 80.33% |
| CYP3A4 substrate | - | 0.5171 | 51.71% |
| CYP2C9 substrate | + | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.7450 | 74.50% |
| CYP2C9 inhibition | + | 0.6798 | 67.98% |
| CYP2C19 inhibition | + | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.6440 | 64.40% |
| CYP1A2 inhibition | + | 0.8834 | 88.34% |
| CYP2C8 inhibition | - | 0.7738 | 77.38% |
| CYP inhibitory promiscuity | + | 0.5746 | 57.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.8977 | 89.77% |
| Eye irritation | + | 0.8830 | 88.30% |
| Skin irritation | - | 0.5713 | 57.13% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3850 | 38.50% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5891 | 58.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | III | 0.8124 | 81.24% |
| Estrogen receptor binding | + | 0.7292 | 72.92% |
| Androgen receptor binding | - | 0.8235 | 82.35% |
| Thyroid receptor binding | + | 0.7473 | 74.73% |
| Glucocorticoid receptor binding | + | 0.5520 | 55.20% |
| Aromatase binding | + | 0.8134 | 81.34% |
| PPAR gamma | + | 0.6644 | 66.44% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8888 | 88.88% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.38% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.11% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.93% | 83.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.20% | 96.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.45% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.25% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.10% | 88.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.09% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71451259 |
| LOTUS | LTS0155563 |
| wikiData | Q77281021 |