3a,6-Dimethyl-1-prop-1-en-2-yl-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
| Internal ID | 28034b81-1cf3-4ebf-b54e-82418485f341 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3a,6-dimethyl-1-prop-1-en-2-yl-1,2,3,4,6,7,8,8a-octahydroazulen-5-one |
| SMILES (Canonical) | CC1CCC2C(CCC2(CC1=O)C)C(=C)C |
| SMILES (Isomeric) | CC1CCC2C(CCC2(CC1=O)C)C(=C)C |
| InChI | InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)9-14(16)11(3)5-6-13(12)15/h11-13H,1,5-9H2,2-4H3 |
| InChI Key | YIYTUCKPVQWDEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5618 | 56.18% |
| OATP2B1 inhibitior | - | 0.8441 | 84.41% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | - | 0.2206 | 22.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8274 | 82.74% |
| P-glycoprotein inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein substrate | - | 0.8891 | 88.91% |
| CYP3A4 substrate | + | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8817 | 88.17% |
| CYP2C9 inhibition | - | 0.8599 | 85.99% |
| CYP2C19 inhibition | - | 0.7867 | 78.67% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.6032 | 60.32% |
| CYP2C8 inhibition | - | 0.9126 | 91.26% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5012 | 50.12% |
| Eye corrosion | - | 0.9579 | 95.79% |
| Eye irritation | + | 0.8511 | 85.11% |
| Skin irritation | + | 0.6692 | 66.92% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.7928 | 79.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4113 | 41.13% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.7851 | 78.51% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4848 | 48.48% |
| Acute Oral Toxicity (c) | III | 0.7445 | 74.45% |
| Estrogen receptor binding | - | 0.8804 | 88.04% |
| Androgen receptor binding | - | 0.4905 | 49.05% |
| Thyroid receptor binding | - | 0.7051 | 70.51% |
| Glucocorticoid receptor binding | - | 0.6441 | 64.41% |
| Aromatase binding | - | 0.7028 | 70.28% |
| PPAR gamma | - | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.8428 | 84.28% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.90% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.92% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.13% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.49% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
| PubChem | 162986165 |
| LOTUS | LTS0048838 |
| wikiData | Q105349129 |