3,3'-Bis-indolyl(phenyl)methane
| Internal ID | c538d6d6-f7a4-4dee-aabc-c7125dfac104 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[1H-indol-3-yl(phenyl)methyl]-1H-indole |
| SMILES (Canonical) | C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54 |
| InChI | InChI=1S/C23H18N2/c1-2-8-16(9-3-1)23(19-14-24-21-12-6-4-10-17(19)21)20-15-25-22-13-7-5-11-18(20)22/h1-15,23-25H |
| InChI Key | PHXLXBRHTYYWJW-UHFFFAOYSA-N |
| Popularity | 46 references in papers |
| Molecular Formula | C23H18N2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.146998583 g/mol |
| Topological Polar Surface Area (TPSA) | 31.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL3343111 |
| CHEMBL2430237 |
| SCHEMBL30040360 |
| CHEBI:214545 |
| 3,3'-(phenylmethylene)bis(1h-indole) |
| 3-[1H-INDOL-3-YL(PHENYL)METHYL]-1H-INDOLE |
| N-H...pi (Indole) Intermolecular Interaction in 3,3'-Di Indolyl-Phenyl Methane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6210 | 62.10% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4532 | 45.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9535 | 95.35% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9227 | 92.27% |
| P-glycoprotein inhibitior | - | 0.5495 | 54.95% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | - | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3685 | 36.85% |
| CYP3A4 inhibition | - | 0.5341 | 53.41% |
| CYP2C9 inhibition | + | 0.7658 | 76.58% |
| CYP2C19 inhibition | + | 0.8192 | 81.92% |
| CYP2D6 inhibition | + | 0.7561 | 75.61% |
| CYP1A2 inhibition | + | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.9349 | 93.49% |
| CYP inhibitory promiscuity | + | 0.8704 | 87.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.6427 | 64.27% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6960 | 69.60% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8593 | 85.93% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8040 | 80.40% |
| Acute Oral Toxicity (c) | III | 0.4959 | 49.59% |
| Estrogen receptor binding | + | 0.9627 | 96.27% |
| Androgen receptor binding | + | 0.6935 | 69.35% |
| Thyroid receptor binding | + | 0.8241 | 82.41% |
| Glucocorticoid receptor binding | + | 0.7963 | 79.63% |
| Aromatase binding | + | 0.9348 | 93.48% |
| PPAR gamma | + | 0.9317 | 93.17% |
| Honey bee toxicity | - | 0.7301 | 73.01% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.6818 | 68.18% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.87% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.75% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 89.13% | 93.81% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.80% | 89.44% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.68% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.48% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.22% | 83.10% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.62% | 92.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.33% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.19% | 95.56% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 82.51% | 94.70% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.90% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9945037 |
| LOTUS | LTS0096556 |
| wikiData | Q105209277 |