5-hydroxy-2-(methoxymethyl)-4-methyl-6,7-dihydro-1H-cyclopenta[g]indol-8-one
| Internal ID | f9001dbf-4cc0-48ef-af8f-43b1e100a298 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 5-hydroxy-2-(methoxymethyl)-4-methyl-6,7-dihydro-1H-cyclopenta[g]indol-8-one |
| SMILES (Canonical) | CC1=C2C=C(NC2=C3C(=C1O)CCC3=O)COC |
| SMILES (Isomeric) | CC1=C2C=C(NC2=C3C(=C1O)CCC3=O)COC |
| InChI | InChI=1S/C14H15NO3/c1-7-10-5-8(6-18-2)15-13(10)12-9(14(7)17)3-4-11(12)16/h5,15,17H,3-4,6H2,1-2H3 |
| InChI Key | STLGFWGQBLQFMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H15NO3 |
| Molecular Weight | 245.27 g/mol |
| Exact Mass | 245.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-2-(methoxymethyl)-4-methyl-6,7-dihydro-1H-cyclopenta[g]indol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-2-methoxymethyl-4-methyl-67-dihydro-1h-cyclopentagindol-8-one.jpg "2D Structure of 5-hydroxy-2-(methoxymethyl)-4-methyl-6,7-dihydro-1H-cyclopenta[g]indol-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6845 | 68.45% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8216 | 82.16% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6624 | 66.24% |
| P-glycoprotein inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein substrate | - | 0.7923 | 79.23% |
| CYP3A4 substrate | + | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.5464 | 54.64% |
| CYP2C9 inhibition | - | 0.7556 | 75.56% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | + | 0.8002 | 80.02% |
| CYP2C8 inhibition | + | 0.5097 | 50.97% |
| CYP inhibitory promiscuity | - | 0.6143 | 61.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | + | 0.6865 | 68.65% |
| Skin irritation | - | 0.8131 | 81.31% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7005 | 70.05% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8032 | 80.32% |
| Acute Oral Toxicity (c) | III | 0.6842 | 68.42% |
| Estrogen receptor binding | - | 0.5330 | 53.30% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | - | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | - | 0.7198 | 71.98% |
| PPAR gamma | - | 0.5582 | 55.82% |
| Honey bee toxicity | - | 0.9064 | 90.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7075 | 70.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.51% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.81% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.87% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.34% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.07% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.84% | 93.40% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.80% | 97.28% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.42% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.82% | 91.79% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.49% | 99.15% |
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 | 10490575 |
| LOTUS | LTS0137837 |
| wikiData | Q105260356 |