10,14-Dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
| Internal ID | b606b0e6-7206-4091-b03a-5a02a5135eab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CCC(=CCC(CC1)C(=C)C)C=O)C |
| SMILES (Isomeric) | CC1=CCCC2(C(O2)CCC(=CCC(CC1)C(=C)C)C=O)C |
| InChI | InChI=1S/C20H30O2/c1-15(2)18-10-7-16(3)6-5-13-20(4)19(22-20)12-9-17(14-21)8-11-18/h6,8,14,18-19H,1,5,7,9-13H2,2-4H3 |
| InChI Key | BKIITODBJFJABE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,14-Dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/1014-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo1210pentadeca-410-diene-4-carbaldehyde.jpg "2D Structure of 10,14-Dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7163 | 71.63% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3431 | 34.31% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7300 | 73.00% |
| P-glycoprotein inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein substrate | - | 0.8034 | 80.34% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | + | 0.6112 | 61.12% |
| CYP2C19 inhibition | + | 0.7104 | 71.04% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | + | 0.8518 | 85.18% |
| CYP2C8 inhibition | - | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.8848 | 88.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9091 | 90.91% |
| Eye irritation | - | 0.6137 | 61.37% |
| Skin irritation | + | 0.5388 | 53.88% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7598 | 75.98% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7415 | 74.15% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6509 | 65.09% |
| Acute Oral Toxicity (c) | III | 0.8115 | 81.15% |
| Estrogen receptor binding | - | 0.5615 | 56.15% |
| Androgen receptor binding | - | 0.6151 | 61.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6824 | 68.24% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9376 | 93.76% |
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 | 94.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.30% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.61% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.23% | 97.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.51% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.20% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75033991 |
| LOTUS | LTS0259384 |
| wikiData | Q104937604 |