4,8,14,15,15-Pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
| Internal ID | e807b620-f9ab-4df8-8768-c77b6c5f0f1b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one |
| SMILES (Canonical) | CC1CCC2CC3C1(C2(C)C)CCC(=C4C3(CC4=O)C)C |
| SMILES (Isomeric) | CC1CCC2CC3C1(C2(C)C)CCC(=C4C3(CC4=O)C)C |
| InChI | InChI=1S/C20H30O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-14,16H,6-11H2,1-5H3 |
| InChI Key | ACGJQDXMQVADJC-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 | 5.20 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,8,14,15,15-Pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/48141515-pentamethyltetracyclo931019058pentadec-4-en-6-one.jpg "2D Structure of 4,8,14,15,15-Pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.9420 | 94.20% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4370 | 43.70% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9742 | 97.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6130 | 61.30% |
| P-glycoprotein inhibitior | - | 0.7256 | 72.56% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.6245 | 62.45% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.9178 | 91.78% |
| CYP2C9 inhibition | - | 0.7716 | 77.16% |
| CYP2C19 inhibition | - | 0.7005 | 70.05% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.7685 | 76.85% |
| CYP2C8 inhibition | - | 0.7929 | 79.29% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4743 | 47.43% |
| Eye corrosion | - | 0.9602 | 96.02% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.7102 | 71.02% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3653 | 36.53% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7534 | 75.34% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5162 | 51.62% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | + | 0.6071 | 60.71% |
| Androgen receptor binding | + | 0.5436 | 54.36% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | - | 0.4800 | 48.00% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.5070 | 50.70% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 92.57% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.81% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.21% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 89.78% | 95.27% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.56% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.05% | 96.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.38% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.50% | 98.95% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 81.25% | 94.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.89% | 85.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.35% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.25% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72682610 |
| LOTUS | LTS0242681 |
| wikiData | Q103815987 |