6-(5,6-dimethylhept-3-en-2-yl)-5a-methyl-3-(2-phenylethyl)-6,7,8,8a-tetrahydro-5H-cyclopenta[e]indol-2-one
| Internal ID | 6ddc8a1d-1db1-4619-a9ea-b7805a8c560a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(5,6-dimethylhept-3-en-2-yl)-5a-methyl-3-(2-phenylethyl)-6,7,8,8a-tetrahydro-5H-cyclopenta[e]indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3 |
| InChI Key | KJDSEFLYDWGLDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO |
| Molecular Weight | 417.60 g/mol |
| Exact Mass | 417.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-(5,6-dimethylhept-3-en-2-yl)-5a-methyl-3-(2-phenylethyl)-6,7,8,8a-tetrahydro-5H-cyclopenta[e]indol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bb3056d0-8573-11ee-8221-4b94e244a09b.jpg "2D Structure of 6-(5,6-dimethylhept-3-en-2-yl)-5a-methyl-3-(2-phenylethyl)-6,7,8,8a-tetrahydro-5H-cyclopenta[e]indol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5576 | 55.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6178 | 61.78% |
| BSEP inhibitior | + | 0.9855 | 98.55% |
| P-glycoprotein inhibitior | + | 0.9017 | 90.17% |
| P-glycoprotein substrate | + | 0.5403 | 54.03% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.5073 | 50.73% |
| CYP2C9 inhibition | - | 0.5124 | 51.24% |
| CYP2C19 inhibition | + | 0.6056 | 60.56% |
| CYP2D6 inhibition | - | 0.7674 | 76.74% |
| CYP1A2 inhibition | - | 0.5428 | 54.28% |
| CYP2C8 inhibition | - | 0.6906 | 69.06% |
| CYP inhibitory promiscuity | + | 0.7933 | 79.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5867 | 58.67% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.8157 | 81.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8824 | 88.24% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6024 | 60.24% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8244 | 82.44% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.8083 | 80.83% |
| Androgen receptor binding | + | 0.7878 | 78.78% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | + | 0.6564 | 65.64% |
| Aromatase binding | - | 0.6141 | 61.41% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.7530 | 75.30% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.87% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.65% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.12% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.77% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.64% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.81% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.74% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.24% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 83.19% | 96.85% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.06% | 100.00% |
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 | 162997223 |
| LOTUS | LTS0036621 |
| wikiData | Q105141796 |