2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-methoxyphenyl)-7-methylbenzo[cd]indol-3-one
| Internal ID | 3675e31b-e486-4d31-b3f2-9aa465dcc6d3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 2-[2-(hydroxymethyl)-3-methoxyphenyl]-1-(3-methoxyphenyl)-7-methylbenzo[cd]indol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23NO4/c1-16-12-17-10-11-23(30)26-25(17)22(13-16)28(18-6-4-7-19(14-18)31-2)27(26)20-8-5-9-24(32-3)21(20)15-29/h4-14,29H,15H2,1-3H3 |
| InChI Key | UHGDFHAYWIXOKF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H23NO4 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-methoxyphenyl)-7-methylbenzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyl-3-methoxyphenyl-1-3-methoxyphenyl-7-methylbenzocdindol-3-one.jpg "2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-1-(3-methoxyphenyl)-7-methylbenzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.8107 | 81.07% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6293 | 62.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | + | 0.7851 | 78.51% |
| P-glycoprotein substrate | - | 0.5431 | 54.31% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.6119 | 61.19% |
| CYP2C9 inhibition | + | 0.6102 | 61.02% |
| CYP2C19 inhibition | + | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.7690 | 76.90% |
| CYP1A2 inhibition | + | 0.7325 | 73.25% |
| CYP2C8 inhibition | + | 0.6268 | 62.68% |
| CYP inhibitory promiscuity | + | 0.8733 | 87.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4178 | 41.78% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7902 | 79.02% |
| Skin irritation | - | 0.8439 | 84.39% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4499 | 44.99% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5162 | 51.62% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6422 | 64.22% |
| Acute Oral Toxicity (c) | III | 0.6705 | 67.05% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.6807 | 68.07% |
| Thyroid receptor binding | + | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | + | 0.8346 | 83.46% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.8136 | 81.36% |
| Honey bee toxicity | - | 0.8532 | 85.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9388 | 93.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.74% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.35% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.70% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.58% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.23% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.30% | 96.95% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.79% | 96.47% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.36% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.16% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.97% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.90% | 94.05% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.52% | 92.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.81% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.25% | 82.69% |
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 | 163113939 |
| LOTUS | LTS0011510 |
| wikiData | Q105272873 |