12-[1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
| Internal ID | 32fa62f9-1d3a-4e67-af8a-2bfe5569eea1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | 12-[1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3 |
| InChI Key | MVOQGQWZPKEXTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 12-[1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/4f09cb40-85e7-11ee-b89b-a10294b337f1.jpg "2D Structure of 12-[1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5212 | 52.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | + | 0.6688 | 66.88% |
| P-glycoprotein substrate | - | 0.5234 | 52.34% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.7587 | 75.87% |
| CYP2C19 inhibition | - | 0.7296 | 72.96% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | + | 0.5414 | 54.14% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9413 | 94.13% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8085 | 80.85% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | + | 0.5896 | 58.96% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4771 | 47.71% |
| Acute Oral Toxicity (c) | III | 0.6766 | 67.66% |
| Estrogen receptor binding | + | 0.9044 | 90.44% |
| Androgen receptor binding | + | 0.7014 | 70.14% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.7747 | 77.47% |
| Aromatase binding | + | 0.5756 | 57.56% |
| PPAR gamma | + | 0.5532 | 55.32% |
| Honey bee toxicity | - | 0.6956 | 69.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 97.87% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.90% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.55% | 96.43% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.48% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.43% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.40% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.30% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.37% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.87% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.63% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.62% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.83% | 93.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.28% | 95.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.13% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162843786 |
| LOTUS | LTS0151243 |
| wikiData | Q103794681 |