2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one
| Internal ID | 32eaba61-8ca4-4314-9e6a-08a372b3f985 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one |
| SMILES (Canonical) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC6=CC=CC=C6C=C5 |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC6=CC=CC=C6C=C5 |
| InChI | InChI=1S/C30H23NO3/c1-18-14-21-11-13-26(33)29-28(21)25(15-18)31(22-12-10-19-6-3-4-7-20(19)16-22)30(29)23-8-5-9-27(34-2)24(23)17-32/h3-16,32H,17H2,1-2H3 |
| InChI Key | AEMNHTNVPAVWHT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H23NO3 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.47 |
| 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-naphthalen-2-ylbenzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyl-3-methoxyphenyl-7-methyl-1-naphthalen-2-ylbenzocdindol-3-one.jpg "2D Structure of 2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-naphthalen-2-ylbenzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.6296 | 62.96% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9774 | 97.74% |
| P-glycoprotein inhibitior | + | 0.8011 | 80.11% |
| P-glycoprotein substrate | - | 0.5389 | 53.89% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.5608 | 56.08% |
| CYP2C9 inhibition | + | 0.5848 | 58.48% |
| CYP2C19 inhibition | + | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.6889 | 68.89% |
| CYP1A2 inhibition | + | 0.8710 | 87.10% |
| CYP2C8 inhibition | + | 0.6904 | 69.04% |
| CYP inhibitory promiscuity | + | 0.9111 | 91.11% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4081 | 40.81% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.7827 | 78.27% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7176 | 71.76% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5748 | 57.48% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6958 | 69.58% |
| Estrogen receptor binding | + | 0.9313 | 93.13% |
| Androgen receptor binding | + | 0.8713 | 87.13% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.8880 | 88.80% |
| Aromatase binding | + | 0.6783 | 67.83% |
| PPAR gamma | + | 0.8614 | 86.14% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 | 97.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.24% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 94.67% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.07% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.34% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.23% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.68% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.76% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.06% | 93.31% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.35% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.61% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.63% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.98% | 94.05% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.39% | 91.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.77% | 93.03% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.52% | 92.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.65% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.26% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163107069 |
| LOTUS | LTS0206584 |
| wikiData | Q104910153 |