4,10,14-Trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
| Internal ID | 468227fe-af3a-42fe-9da2-617350153ebd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-15(2)18-11-8-16(3)7-6-14-20(5)19(21-20)13-10-17(4)9-12-18/h7,9,12,15,19H,6,8,10-11,13-14H2,1-5H3 |
| InChI Key | UIFUEZJMOQTFLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,10,14-Trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene](https://plantaedb.com/storage/docs/compounds/2023/11/41014-trimethyl-7-propan-2-yl-15-oxabicyclo1210pentadeca-4610-triene.jpg "2D Structure of 4,10,14-Trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7755 | 77.55% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4794 | 47.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9548 | 95.48% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6561 | 65.61% |
| P-glycoprotein inhibitior | - | 0.7766 | 77.66% |
| P-glycoprotein substrate | - | 0.8430 | 84.30% |
| CYP3A4 substrate | + | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7452 | 74.52% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | + | 0.7385 | 73.85% |
| CYP2C19 inhibition | + | 0.7842 | 78.42% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | + | 0.8100 | 81.00% |
| CYP2C8 inhibition | - | 0.7385 | 73.85% |
| CYP inhibitory promiscuity | - | 0.8319 | 83.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5296 | 52.96% |
| Eye corrosion | - | 0.8984 | 89.84% |
| Eye irritation | - | 0.8730 | 87.30% |
| Skin irritation | + | 0.5924 | 59.24% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8390 | 83.90% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6394 | 63.94% |
| skin sensitisation | + | 0.8031 | 80.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4893 | 48.93% |
| Acute Oral Toxicity (c) | III | 0.7734 | 77.34% |
| Estrogen receptor binding | - | 0.6393 | 63.93% |
| Androgen receptor binding | - | 0.5664 | 56.64% |
| Thyroid receptor binding | + | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | - | 0.5331 | 53.31% |
| Aromatase binding | - | 0.7214 | 72.14% |
| PPAR gamma | + | 0.5309 | 53.09% |
| Honey bee toxicity | - | 0.9000 | 90.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8854 | 88.54% |
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 | 95.48% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.89% | 93.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.34% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.99% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.82% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.40% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.09% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.98% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836430 |
| LOTUS | LTS0039949 |
| wikiData | Q105273361 |