(8aS)-2,2,4,8a-tetramethyl-6-propan-2-yl-8,9-dihydroindeno[2,1-b]pyridin-7-one
| Internal ID | 203c6013-db27-40a0-b79e-fc9db88dd151 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (8aS)-2,2,4,8a-tetramethyl-6-propan-2-yl-8,9-dihydroindeno[2,1-b]pyridin-7-one |
| SMILES (Canonical) | CC1=CC(N=C2C1=C3C=C(C(=O)CC3(C2)C)C(C)C)(C)C |
| SMILES (Isomeric) | CC1=CC(N=C2C1=C3C=C(C(=O)C[C@@]3(C2)C)C(C)C)(C)C |
| InChI | InChI=1S/C19H25NO/c1-11(2)13-7-14-17-12(3)8-18(4,5)20-15(17)9-19(14,6)10-16(13)21/h7-8,11H,9-10H2,1-6H3/t19-/m0/s1 |
| InChI Key | ZLLJDNGQDGFFLK-IBGZPJMESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H25NO |
| Molecular Weight | 283.40 g/mol |
| Exact Mass | 283.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| BDBM50008517 |
![2D Structure of (8aS)-2,2,4,8a-tetramethyl-6-propan-2-yl-8,9-dihydroindeno[2,1-b]pyridin-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/8as-2248a-tetramethyl-6-propan-2-yl-89-dihydroindeno21-bpyridin-7-one.jpg "2D Structure of (8aS)-2,2,4,8a-tetramethyl-6-propan-2-yl-8,9-dihydroindeno[2,1-b]pyridin-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8239 | 82.39% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4981 | 49.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.8019 | 80.19% |
| P-glycoprotein substrate | - | 0.7841 | 78.41% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6250 | 62.50% |
| CYP2C19 inhibition | + | 0.5719 | 57.19% |
| CYP2D6 inhibition | - | 0.8209 | 82.09% |
| CYP1A2 inhibition | - | 0.5995 | 59.95% |
| CYP2C8 inhibition | - | 0.9325 | 93.25% |
| CYP inhibitory promiscuity | + | 0.6254 | 62.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.7836 | 78.36% |
| Skin irritation | - | 0.6232 | 62.32% |
| Skin corrosion | - | 0.8194 | 81.94% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.5410 | 54.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7683 | 76.83% |
| Acute Oral Toxicity (c) | III | 0.6380 | 63.80% |
| Estrogen receptor binding | - | 0.6113 | 61.13% |
| Androgen receptor binding | - | 0.5586 | 55.86% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.5854 | 58.54% |
| PPAR gamma | + | 0.5318 | 53.18% |
| Honey bee toxicity | - | 0.8631 | 86.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4859 | 48.59% |
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 | 96.98% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.43% | 90.08% |
| CHEMBL240 | Q12809 | HERG | 86.41% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.62% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.88% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.73% | 90.71% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.40% | 88.84% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.09% | 85.30% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.62% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.00% | 94.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302612 |
| LOTUS | LTS0034645 |
| wikiData | Q105378965 |