3a-Methyl-6-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,7,8,8a-octahydroazulen-5-ol
| Internal ID | 5bf6f089-494f-4ad6-93a5-e2027ffc78ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3a-methyl-6-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,7,8,8a-octahydroazulen-5-ol |
| SMILES (Canonical) | CC(=C)C1CCC2(C1CCC(=C)C(C2)O)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1CCC(=C)C(C2)O)C |
| InChI | InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)9-14(16)11(3)5-6-13(12)15/h12-14,16H,1,3,5-9H2,2,4H3 |
| InChI Key | KNGFBLYDZOXQMM-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) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7017 | 70.17% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.8364 | 83.64% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6154 | 61.54% |
| CYP2C8 inhibition | - | 0.6771 | 67.71% |
| CYP inhibitory promiscuity | - | 0.8985 | 89.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.8000 | 80.00% |
| Skin irritation | + | 0.6299 | 62.99% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5819 | 58.19% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7900 | 79.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5668 | 56.68% |
| Acute Oral Toxicity (c) | III | 0.7086 | 70.86% |
| Estrogen receptor binding | - | 0.7725 | 77.25% |
| Androgen receptor binding | - | 0.5325 | 53.25% |
| Thyroid receptor binding | - | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | - | 0.4811 | 48.11% |
| Aromatase binding | - | 0.7293 | 72.93% |
| PPAR gamma | - | 0.7686 | 76.86% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 96.17% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.16% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.76% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.52% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.94% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.79% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.24% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.03% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.63% | 99.43% |
| PubChem | 162953912 |
| LOTUS | LTS0015958 |
| wikiData | Q105143403 |