cis-(Z)-alpha-Bisabolene epoxide
| Internal ID | 7bf6d045-67a8-4c23-b856-57d2095f170d |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (2R,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane |
| SMILES (Canonical) | CC1=CCC(CC1)C2(C(O2)CC=C(C)C)C |
| SMILES (Isomeric) | CC1=CCC(CC1)[C@@]2([C@@H](O2)CC=C(C)C)C |
| InChI | InChI=1S/C15H24O/c1-11(2)5-10-14-15(4,16-14)13-8-6-12(3)7-9-13/h5-6,13-14H,7-10H2,1-4H3/t13?,14-,15+/m0/s1 |
| InChI Key | PBNXUEQZNAEDOI-NOYMGPGASA-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 | 3.80 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Npc270619 |
| SCHEMBL31410494 |
| PBNXUEQZNAEDOI-NOYMGPGASA-N |
| cis-(Z)-.alpha.-Bisabolene epoxide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8900 | 89.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4714 | 47.14% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein substrate | - | 0.8519 | 85.19% |
| CYP3A4 substrate | + | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7507 | 75.07% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.6464 | 64.64% |
| CYP2C19 inhibition | - | 0.5747 | 57.47% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.5061 | 50.61% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | + | 0.5063 | 50.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7528 | 75.28% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9291 | 92.91% |
| Eye irritation | + | 0.6899 | 68.99% |
| Skin irritation | + | 0.5105 | 51.05% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4103 | 41.03% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7971 | 79.71% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7292 | 72.92% |
| Estrogen receptor binding | - | 0.6806 | 68.06% |
| Androgen receptor binding | - | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | - | 0.6227 | 62.27% |
| Aromatase binding | - | 0.8018 | 80.18% |
| PPAR gamma | + | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.9256 | 92.56% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9695 | 96.95% |
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 | 95.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.61% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.52% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.50% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.19% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
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