4,10,14-Trimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
| Internal ID | b73f7975-d06e-4081-a88d-2c3e55583177 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 4,10,14-trimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-15(2)18-11-8-16(3)7-6-14-20(5)19(21-20)13-10-17(4)9-12-18/h7,9,12,19H,1,6,8,10-11,13-14H2,2-5H3 |
| InChI Key | UCWNYWBKCZSTFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,10,14-Trimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene](https://plantaedb.com/storage/docs/compounds/2023/11/41014-trimethyl-7-prop-1-en-2-yl-15-oxabicyclo1210pentadeca-4610-triene.jpg "2D Structure of 4,10,14-Trimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7747 | 77.47% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6391 | 63.91% |
| P-glycoprotein inhibitior | - | 0.7606 | 76.06% |
| P-glycoprotein substrate | - | 0.8252 | 82.52% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | + | 0.7487 | 74.87% |
| CYP2C19 inhibition | + | 0.7837 | 78.37% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | + | 0.8734 | 87.34% |
| CYP2C8 inhibition | - | 0.5901 | 59.01% |
| CYP inhibitory promiscuity | - | 0.8513 | 85.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5314 | 53.14% |
| Eye corrosion | - | 0.8927 | 89.27% |
| Eye irritation | - | 0.7433 | 74.33% |
| Skin irritation | + | 0.5551 | 55.51% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8486 | 84.86% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | + | 0.7567 | 75.67% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.8236 | 82.36% |
| Estrogen receptor binding | - | 0.4854 | 48.54% |
| Androgen receptor binding | - | 0.4867 | 48.67% |
| Thyroid receptor binding | + | 0.6367 | 63.67% |
| Glucocorticoid receptor binding | + | 0.5428 | 54.28% |
| Aromatase binding | - | 0.5134 | 51.34% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9253 | 92.53% |
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 | 93.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.07% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.58% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.66% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.82% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.72% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74028306 |
| LOTUS | LTS0035556 |
| wikiData | Q105270198 |