(1S,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 8c82225f-1577-458b-b4d8-5fac93d5ea69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 |
| InChI Key | FUYXRMXBYTXILX-SFDCQRBFSA-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 | 3.40 |
| 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 | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8424 | 84.24% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9551 | 95.51% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein substrate | - | 0.7876 | 78.76% |
| CYP3A4 substrate | + | 0.5391 | 53.91% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.9043 | 90.43% |
| CYP2C9 inhibition | - | 0.6253 | 62.53% |
| CYP2C19 inhibition | - | 0.6424 | 64.24% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.6157 | 61.57% |
| CYP2C8 inhibition | - | 0.7266 | 72.66% |
| CYP inhibitory promiscuity | - | 0.9051 | 90.51% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.6827 | 68.27% |
| Skin irritation | + | 0.6459 | 64.59% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4620 | 46.20% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6182 | 61.82% |
| skin sensitisation | + | 0.5163 | 51.63% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4661 | 46.61% |
| Acute Oral Toxicity (c) | III | 0.7799 | 77.99% |
| Estrogen receptor binding | - | 0.6415 | 64.15% |
| Androgen receptor binding | - | 0.6874 | 68.74% |
| Thyroid receptor binding | - | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.5458 | 54.58% |
| Aromatase binding | - | 0.4941 | 49.41% |
| PPAR gamma | - | 0.7170 | 71.70% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.63% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.05% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.38% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.14% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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