(+)-beta-Himachalene oxide
| Internal ID | abcd6d38-0b9d-4220-99e0-eb9a9b13d678 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 3,7,7,10-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodec-9-ene |
| SMILES (Canonical) | CC1=CC2C(CCCC3(C2(O3)CC1)C)(C)C |
| SMILES (Isomeric) | CC1=CC2C(CCCC3(C2(O3)CC1)C)(C)C |
| InChI | InChI=1S/C15H24O/c1-11-6-9-15-12(10-11)13(2,3)7-5-8-14(15,4)16-15/h10,12H,5-9H2,1-4H3 |
| InChI Key | FDCRKPAGAMPEAD-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) | 12.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| FDCRKPAGAMPEAD-UHFFFAOYSA-N |
| 7-Oxatricyclo[6.4.0.0.(6,8)]11-dodecene, 2,2,6,11-tetramethyl, [1R,6S,8R]- |
| (1aS,5aR,9aR)-1a,5,5,7-Tetramethyl-1a,2,3,4,5,5a,8,9-octahydrobenzo[1,7]cyclohepta[1,2-b]oxirene |
| Benzo[1,7]cyclohept[1,2-b]oxirene, 1a,2,3,4,5,5a,8,9-octahydro-1a,5,5,7-tetramethyl-, (1aS,5aR,9aR)- |
| Benzo[1,7]cyclohept[1,2-b]oxirene, 1a,2,3,4,5,5a,8,9-octahydro-1a,5,5,7-tetramethyl-, [1aS-(1a.alpha.,5a.alpha.,9aS*)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9384 | 93.84% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4955 | 49.55% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein substrate | - | 0.9447 | 94.47% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7447 | 74.47% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | + | 0.6254 | 62.54% |
| CYP2C19 inhibition | + | 0.6834 | 68.34% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | + | 0.7122 | 71.22% |
| CYP2C8 inhibition | - | 0.6925 | 69.25% |
| CYP inhibitory promiscuity | - | 0.8009 | 80.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9392 | 93.92% |
| Eye irritation | + | 0.7753 | 77.53% |
| Skin irritation | + | 0.5789 | 57.89% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | + | 0.7614 | 76.14% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5548 | 55.48% |
| Acute Oral Toxicity (c) | III | 0.7659 | 76.59% |
| Estrogen receptor binding | - | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.5203 | 52.03% |
| Thyroid receptor binding | - | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | - | 0.6214 | 62.14% |
| Aromatase binding | - | 0.5556 | 55.56% |
| PPAR gamma | - | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.7478 | 74.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9414 | 94.14% |
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 | 94.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.24% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.90% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.71% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |