1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]-
| Internal ID | 2a90f20e-895b-4a4b-8bce-6c530ecde5be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,5R,7R,8S)-2,8-dimethyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1 |
| InChI Key | RGRYQUWGSJPMMK-VQJWOFKYSA-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) | 12.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 10410-05-6 |
| 1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]- |
![2D Structure of 1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]-](https://plantaedb.com/storage/docs/compounds/2023/07/3c49b4f0-2584-11ee-ae77-43c7c58cad46.jpg "2D Structure of 1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.8547 | 85.47% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5637 | 56.37% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.8809 | 88.09% |
| CYP3A4 substrate | + | 0.5050 | 50.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7123 | 71.23% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | + | 0.5303 | 53.03% |
| CYP2C19 inhibition | + | 0.5849 | 58.49% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | + | 0.7219 | 72.19% |
| CYP2C8 inhibition | - | 0.9211 | 92.11% |
| CYP inhibitory promiscuity | - | 0.8298 | 82.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9507 | 95.07% |
| Eye irritation | + | 0.7752 | 77.52% |
| Skin irritation | - | 0.5139 | 51.39% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5827 | 58.27% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | + | 0.6334 | 63.34% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5733 | 57.33% |
| Acute Oral Toxicity (c) | III | 0.7738 | 77.38% |
| Estrogen receptor binding | - | 0.6449 | 64.49% |
| Androgen receptor binding | - | 0.5514 | 55.14% |
| Thyroid receptor binding | - | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | - | 0.5975 | 59.75% |
| Aromatase binding | - | 0.6504 | 65.04% |
| PPAR gamma | - | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.8683 | 86.83% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9354 | 93.54% |
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 | 96.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.34% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.33% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.10% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.63% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.30% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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