1-[(2R)-2-hydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-2,9-dihydro-1H-carbazole-3,4-dione
| Internal ID | 3319a445-6535-4eb9-a461-10c04a8bf780 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-[(2R)-2-hydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-2,9-dihydro-1H-carbazole-3,4-dione |
| SMILES (Canonical) | CC1C(C2=C(C3=C(N2)C=CC(=C3)CC=C(C)C)C(=O)C1=O)CC(C)O |
| SMILES (Isomeric) | CC1C(C2=C(C3=C(N2)C=CC(=C3)CC=C(C)C)C(=O)C1=O)C[C@@H](C)O |
| InChI | InChI=1S/C21H25NO3/c1-11(2)5-6-14-7-8-17-16(10-14)18-19(22-17)15(9-12(3)23)13(4)20(24)21(18)25/h5,7-8,10,12-13,15,22-23H,6,9H2,1-4H3/t12-,13?,15?/m1/s1 |
| InChI Key | KKGHIBVDYCUPSN-DNOWBOINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO3 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[(2R)-2-hydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-2,9-dihydro-1H-carbazole-3,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-2r-2-hydroxypropyl-2-methyl-6-3-methylbut-2-enyl-29-dihydro-1h-carbazole-34-dione.jpg "2D Structure of 1-[(2R)-2-hydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-2,9-dihydro-1H-carbazole-3,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6305 | 63.05% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | - | 0.6592 | 65.92% |
| P-glycoprotein substrate | - | 0.5241 | 52.41% |
| CYP3A4 substrate | + | 0.5469 | 54.69% |
| CYP2C9 substrate | + | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | + | 0.5128 | 51.28% |
| CYP2C9 inhibition | + | 0.5192 | 51.92% |
| CYP2C19 inhibition | + | 0.6506 | 65.06% |
| CYP2D6 inhibition | - | 0.6255 | 62.55% |
| CYP1A2 inhibition | + | 0.8322 | 83.22% |
| CYP2C8 inhibition | - | 0.8101 | 81.01% |
| CYP inhibitory promiscuity | + | 0.7278 | 72.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5316 | 53.16% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | - | 0.7950 | 79.50% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7431 | 74.31% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7679 | 76.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7823 | 78.23% |
| Acute Oral Toxicity (c) | III | 0.5954 | 59.54% |
| Estrogen receptor binding | + | 0.7207 | 72.07% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7994 | 79.94% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.6965 | 69.65% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.26% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.15% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.62% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.63% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.60% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.71% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.38% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.88% | 97.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.11% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.06% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.68% | 92.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.90% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.60% | 99.17% |
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| PubChem | 162821163 |
| LOTUS | LTS0025199 |
| wikiData | Q105142188 |