beta-HIMACHALENOXIDE
| Internal ID | 0639c9e5-9415-459a-b9db-6b1c5a1beb5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Himachalane and lippifoliane sesquiterpenoids |
| IUPAC Name | 4,8,12,12-tetramethyl-3-oxatricyclo[5.5.0.02,4]dodec-7-ene |
| SMILES (Canonical) | CC1=C2CCC3(C(C2C(CCC1)(C)C)O3)C |
| SMILES (Isomeric) | CC1=C2CCC3(C(C2C(CCC1)(C)C)O3)C |
| InChI | InChI=1S/C15H24O/c1-10-6-5-8-14(2,3)12-11(10)7-9-15(4)13(12)16-15/h12-13H,5-9H2,1-4H3 |
| InChI Key | GUMYGCGJGNRHGS-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 | 3.20 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| .beta.-Himachalene oxide |
| GUMYGCGJGNRHGS-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8721 | 87.21% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4677 | 46.77% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein inhibitior | - | 0.8678 | 86.78% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.7466 | 74.66% |
| CYP3A4 inhibition | - | 0.9151 | 91.51% |
| CYP2C9 inhibition | + | 0.6204 | 62.04% |
| CYP2C19 inhibition | + | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | + | 0.6710 | 67.10% |
| CYP2C8 inhibition | - | 0.8725 | 87.25% |
| CYP inhibitory promiscuity | - | 0.7983 | 79.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5578 | 55.78% |
| Eye corrosion | - | 0.9454 | 94.54% |
| Eye irritation | + | 0.7754 | 77.54% |
| Skin irritation | + | 0.5274 | 52.74% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5523 | 55.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4195 | 41.95% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | + | 0.7133 | 71.33% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.7758 | 77.58% |
| Estrogen receptor binding | - | 0.7070 | 70.70% |
| Androgen receptor binding | + | 0.5956 | 59.56% |
| Thyroid receptor binding | - | 0.5425 | 54.25% |
| Glucocorticoid receptor binding | - | 0.5333 | 53.33% |
| Aromatase binding | - | 0.6655 | 66.55% |
| PPAR gamma | - | 0.7683 | 76.83% |
| Honey bee toxicity | - | 0.8130 | 81.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9479 | 94.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.72% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.41% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.29% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |