8a-Methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
| Internal ID | 515c1cfb-694e-43b2-a11e-83c4e86e1167 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | 8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-14,16H,3,5-9H2,1-2,4H3 |
| InChI Key | WILHOAUMXSHURF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7527 | 75.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5715 | 57.15% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | - | 0.2701 | 27.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein substrate | - | 0.8928 | 89.28% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8269 | 82.69% |
| CYP2C9 inhibition | - | 0.6402 | 64.02% |
| CYP2C19 inhibition | - | 0.6895 | 68.95% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.5804 | 58.04% |
| CYP2C8 inhibition | - | 0.8729 | 87.29% |
| CYP inhibitory promiscuity | - | 0.7778 | 77.78% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | + | 0.6723 | 67.23% |
| Skin irritation | + | 0.6582 | 65.82% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5656 | 56.56% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | + | 0.6384 | 63.84% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.7357 | 73.57% |
| Estrogen receptor binding | - | 0.7236 | 72.36% |
| Androgen receptor binding | - | 0.5356 | 53.56% |
| Thyroid receptor binding | - | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | - | 0.6650 | 66.50% |
| Aromatase binding | - | 0.6953 | 69.53% |
| PPAR gamma | - | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 94.36% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.46% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.69% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.06% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.34% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.49% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.49% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.31% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.48% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.63% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.58% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.32% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052517 |
| LOTUS | LTS0174099 |
| wikiData | Q105306333 |