2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(4-methylphenyl)benzo[cd]indol-3-one
| Internal ID | b58fecde-f9e8-43fa-b0c6-afb5a17adcbf |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(4-methylphenyl)benzo[cd]indol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23NO3/c1-16-7-10-19(11-8-16)28-22-14-17(2)13-18-9-12-23(30)26(25(18)22)27(28)20-5-4-6-24(31-3)21(20)15-29/h4-14,29H,15H2,1-3H3 |
| InChI Key | OXRHFFHSQISGRO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H23NO3 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(4-methylphenyl)benzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyl-3-methoxyphenyl-7-methyl-1-4-methylphenylbenzocdindol-3-one.jpg "2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-(4-methylphenyl)benzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.7992 | 79.92% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7301 | 73.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9581 | 95.81% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.6282 | 62.82% |
| CYP2C9 inhibition | + | 0.6448 | 64.48% |
| CYP2C19 inhibition | + | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.7375 | 73.75% |
| CYP1A2 inhibition | + | 0.8469 | 84.69% |
| CYP2C8 inhibition | + | 0.6051 | 60.51% |
| CYP inhibitory promiscuity | + | 0.8992 | 89.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4010 | 40.10% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7851 | 78.51% |
| Skin irritation | - | 0.8453 | 84.53% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6473 | 64.73% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5299 | 52.99% |
| skin sensitisation | - | 0.8793 | 87.93% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | III | 0.6847 | 68.47% |
| Estrogen receptor binding | + | 0.8809 | 88.09% |
| Androgen receptor binding | + | 0.7603 | 76.03% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.8776 | 87.76% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 | 98.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.73% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.74% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.56% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.04% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.95% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.61% | 89.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.60% | 95.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.07% | 80.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 85.85% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.11% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.89% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.69% | 92.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.32% | 93.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.13% | 97.21% |
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 | 163155397 |
| LOTUS | LTS0274390 |
| wikiData | Q105202894 |