2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-iodophenyl)-7-methylbenzo[cd]indol-3-one
| Internal ID | 94502c55-51ef-41ca-996c-59919a19cff1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(3-iodophenyl)-7-methylbenzo[cd]indol-3-one |
| SMILES (Canonical) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC(=CC=C5)I |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC(=CC=C5)I |
| InChI | InChI=1S/C26H20INO3/c1-15-11-16-9-10-22(30)25-24(16)21(12-15)28(18-6-3-5-17(27)13-18)26(25)19-7-4-8-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3 |
| InChI Key | FMMIXVKYAOECAO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H20INO3 |
| Molecular Weight | 521.30 g/mol |
| Exact Mass | 521.04879 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-iodophenyl)-7-methylbenzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyl-3-methoxyphenyl-1-3-iodophenyl-7-methylbenzocdindol-3-one.jpg "2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-iodophenyl)-7-methylbenzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.6653 | 66.53% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | + | 0.5968 | 59.68% |
| P-glycoprotein substrate | - | 0.5409 | 54.09% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | - | 0.5358 | 53.58% |
| CYP2C9 inhibition | + | 0.5807 | 58.07% |
| CYP2C19 inhibition | + | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.7110 | 71.10% |
| CYP1A2 inhibition | + | 0.8150 | 81.50% |
| CYP2C8 inhibition | + | 0.6867 | 68.67% |
| CYP inhibitory promiscuity | + | 0.9226 | 92.26% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8349 | 83.49% |
| Carcinogenicity (trinary) | Non-required | 0.3986 | 39.86% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.8357 | 83.57% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5406 | 54.06% |
| Micronuclear | + | 0.7574 | 75.74% |
| Hepatotoxicity | + | 0.5537 | 55.37% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4639 | 46.39% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.9070 | 90.70% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.8012 | 80.12% |
| Aromatase binding | + | 0.7143 | 71.43% |
| PPAR gamma | + | 0.8416 | 84.16% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.90% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.60% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.45% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.44% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.90% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.68% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.76% | 93.31% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.67% | 96.47% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.85% | 89.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.74% | 92.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.50% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.41% | 99.17% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.77% | 94.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.59% | 95.17% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 80.19% | 96.10% |
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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| There are no matching plants. |
| PubChem | 163108641 |
| LOTUS | LTS0266760 |
| wikiData | Q104997907 |