2,6,6,13-Tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-one
| Internal ID | 84b92804-ddd9-44d5-92a5-256dd337f166 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids |
| IUPAC Name | 2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-13-7-8-20-10-14(13)9-15(20)5-6-17-18(2,3)11-16(21)12-19(17,20)4/h7,14-15,17H,5-6,8-12H2,1-4H3 |
| InChI Key | BCLFWSYURRBECE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,6,6,13-Tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/26613-tetramethyltetracyclo10310110027hexadec-13-en-4-one.jpg "2D Structure of 2,6,6,13-Tetramethyltetracyclo[10.3.1.01,10.02,7]hexadec-13-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8650 | 86.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4543 | 45.43% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6059 | 60.59% |
| P-glycoprotein inhibitior | - | 0.7731 | 77.31% |
| P-glycoprotein substrate | - | 0.7683 | 76.83% |
| CYP3A4 substrate | + | 0.6306 | 63.06% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.8890 | 88.90% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.5863 | 58.63% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8511 | 85.11% |
| CYP2C8 inhibition | - | 0.6819 | 68.19% |
| CYP inhibitory promiscuity | - | 0.8112 | 81.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4925 | 49.25% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.8708 | 87.08% |
| Skin irritation | + | 0.6235 | 62.35% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.8354 | 83.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3883 | 38.83% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.8104 | 81.04% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | III | 0.7766 | 77.66% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | - | 0.6124 | 61.24% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | - | 0.6422 | 64.22% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.03% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.76% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.16% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.91% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.59% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.67% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.40% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.74% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.60% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85435624 |
| LOTUS | LTS0236035 |
| wikiData | Q104923478 |