(8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
| Internal ID | 13bd37d6-02f1-4570-9b01-edca87926611 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (8S,8aS)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O2/c1-10-6-7-12(16(3,4)18-5)8-14-11(2)15(17)9-13(10)14/h10,12-13H,6-9H2,1-5H3/t10-,12?,13-/m0/s1 |
| InChI Key | FPFGCIHDTIGJQG-VLIRHVTKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6453 | 64.53% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7459 | 74.59% |
| P-glycoprotein inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.7986 | 79.86% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.8276 | 82.76% |
| CYP2C9 inhibition | - | 0.7815 | 78.15% |
| CYP2C19 inhibition | - | 0.6173 | 61.73% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.7324 | 73.24% |
| CYP2C8 inhibition | - | 0.7831 | 78.31% |
| CYP inhibitory promiscuity | - | 0.8988 | 89.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.6415 | 64.15% |
| Skin irritation | + | 0.5520 | 55.20% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.7149 | 71.49% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5611 | 56.11% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7032 | 70.32% |
| skin sensitisation | + | 0.5517 | 55.17% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5086 | 50.86% |
| Acute Oral Toxicity (c) | III | 0.6939 | 69.39% |
| Estrogen receptor binding | - | 0.5343 | 53.43% |
| Androgen receptor binding | - | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | - | 0.5864 | 58.64% |
| Aromatase binding | - | 0.7992 | 79.92% |
| PPAR gamma | - | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 | 93.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.82% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.02% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.91% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.90% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.38% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10705845 |
| LOTUS | LTS0145317 |
| wikiData | Q104999162 |