3-[2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-3-oxobenzo[cd]indol-1-yl]benzoic acid
| Internal ID | 0207b37f-914e-4e54-a04c-520463e5e345 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 3-[2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-3-oxobenzo[cd]indol-1-yl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H21NO5/c1-15-11-16-9-10-22(30)25-24(16)21(12-15)28(18-6-3-5-17(13-18)27(31)32)26(25)19-7-4-8-23(33-2)20(19)14-29/h3-13,29H,14H2,1-2H3,(H,31,32) |
| InChI Key | ZGXGWFWTGAAWHB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H21NO5 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 88.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-3-oxobenzo[cd]indol-1-yl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-2-hydroxymethyl-3-methoxyphenyl-7-methyl-3-oxobenzocdindol-1-ylbenzoic-acid.jpg "2D Structure of 3-[2-[2-(Hydroxymethyl)-3-methoxyphenyl]-7-methyl-3-oxobenzo[cd]indol-1-yl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | - | 0.6215 | 62.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5445 | 54.45% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9014 | 90.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9074 | 90.74% |
| P-glycoprotein inhibitior | - | 0.4398 | 43.98% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.7297 | 72.97% |
| CYP2C9 inhibition | + | 0.5271 | 52.71% |
| CYP2C19 inhibition | + | 0.5847 | 58.47% |
| CYP2D6 inhibition | - | 0.7995 | 79.95% |
| CYP1A2 inhibition | - | 0.5282 | 52.82% |
| CYP2C8 inhibition | + | 0.7404 | 74.04% |
| CYP inhibitory promiscuity | + | 0.7353 | 73.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4318 | 43.18% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8056 | 80.56% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.5677 | 56.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6942 | 69.42% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6003 | 60.03% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6436 | 64.36% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | - | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | + | 0.8630 | 86.30% |
| Aromatase binding | + | 0.5934 | 59.34% |
| PPAR gamma | + | 0.8049 | 80.49% |
| Honey bee toxicity | - | 0.8768 | 87.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.58% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.67% | 98.75% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.82% | 87.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 93.77% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.94% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.43% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.56% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.27% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.11% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.98% | 93.99% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 88.81% | 96.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.36% | 97.21% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.86% | 96.47% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.78% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.23% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.33% | 91.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.19% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.56% | 93.31% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.44% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163116163 |
| LOTUS | LTS0270861 |
| wikiData | Q105375482 |