(3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one
| Internal ID | 410e30e7-1e78-4d7e-b328-21a469a88a43 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one |
| SMILES (Canonical) | CC1=CC(N=C2C1=C(C3=NC(C(=O)C3(C2)C)(C)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC(N=C2C1=C(C3=NC(C(=O)[C@]3(C2)C)(C)C)C)(C)C |
| InChI | InChI=1S/C18H24N2O/c1-10-8-16(3,4)19-12-9-18(7)14(11(2)13(10)12)20-17(5,6)15(18)21/h8H,9H2,1-7H3/t18-/m0/s1 |
| InChI Key | PFYZRZOUDJVNSM-SFHVURJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24N2O |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.188863393 g/mol |
| Topological Polar Surface Area (TPSA) | 41.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| BDBM50008525 |
![2D Structure of (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3as-223a6689-heptamethyl-4h-pyrrolo23-gquinolin-3-one.jpg "2D Structure of (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6964 | 69.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5278 | 52.78% |
| P-glycoprotein inhibitior | - | 0.8961 | 89.61% |
| P-glycoprotein substrate | - | 0.8438 | 84.38% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.6971 | 69.71% |
| CYP2C9 inhibition | - | 0.6011 | 60.11% |
| CYP2C19 inhibition | + | 0.5177 | 51.77% |
| CYP2D6 inhibition | - | 0.7811 | 78.11% |
| CYP1A2 inhibition | - | 0.5281 | 52.81% |
| CYP2C8 inhibition | - | 0.9229 | 92.29% |
| CYP inhibitory promiscuity | + | 0.8010 | 80.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4840 | 48.40% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.4916 | 49.16% |
| Skin irritation | - | 0.7104 | 71.04% |
| Skin corrosion | - | 0.8572 | 85.72% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6486 | 64.86% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6417 | 64.17% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7394 | 73.94% |
| Acute Oral Toxicity (c) | III | 0.5790 | 57.90% |
| Estrogen receptor binding | + | 0.5423 | 54.23% |
| Androgen receptor binding | + | 0.6174 | 61.74% |
| Thyroid receptor binding | + | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | + | 0.6535 | 65.35% |
| Aromatase binding | + | 0.6120 | 61.20% |
| PPAR gamma | + | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.3622 | 36.22% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.48% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.40% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.25% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.63% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302286 |
| LOTUS | LTS0142718 |
| wikiData | Q105208248 |