(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-1,4,4a,6,7,8,9,9a-octahydrobenzo[f]indol-2-one
| Internal ID | 44887d7f-0729-472b-8538-00507c064dcb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-1,4,4a,6,7,8,9,9a-octahydrobenzo[f]indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(17)16-13/h12-13H,1,4-8H2,2-3H3,(H,16,17)/t12-,13-,15+/m0/s1 |
| InChI Key | ZAIITMOYCDDKAX-KCQAQPDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21NO |
| Molecular Weight | 231.33 g/mol |
| Exact Mass | 231.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-1,4,4a,6,7,8,9,9a-octahydrobenzo[f]indol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4as8ar9as-38a-dimethyl-5-methylidene-144a67899a-octahydrobenzofindol-2-one.jpg "2D Structure of (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-1,4,4a,6,7,8,9,9a-octahydrobenzo[f]indol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8139 | 81.39% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3805 | 38.05% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7671 | 76.71% |
| P-glycoprotein inhibitior | - | 0.8856 | 88.56% |
| P-glycoprotein substrate | - | 0.8039 | 80.39% |
| CYP3A4 substrate | + | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | + | 0.5249 | 52.49% |
| CYP2C19 inhibition | + | 0.6069 | 60.69% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.7250 | 72.50% |
| CYP2C8 inhibition | - | 0.8730 | 87.30% |
| CYP inhibitory promiscuity | + | 0.5610 | 56.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5182 | 51.82% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8112 | 81.12% |
| Skin irritation | - | 0.7330 | 73.30% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6705 | 67.05% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5092 | 50.92% |
| Acute Oral Toxicity (c) | III | 0.5685 | 56.85% |
| Estrogen receptor binding | - | 0.5183 | 51.83% |
| Androgen receptor binding | + | 0.5717 | 57.17% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.5587 | 55.87% |
| Aromatase binding | - | 0.5815 | 58.15% |
| PPAR gamma | - | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 94.99% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.23% | 93.03% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.72% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.68% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.67% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.35% | 94.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.31% | 97.05% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.51% | 88.56% |
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 | 162878325 |
| LOTUS | LTS0270397 |
| wikiData | Q105369895 |