1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-triene-13-carbaldehyde
| Internal ID | bf2cd86d-bd98-4e18-bbbc-af50523b24cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-triene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10-12,15-16,22H,7-9H2,1-4H3 |
| InChI Key | ZFSZXTDXLOPTHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-triene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/bd504840-8691-11ee-96ce-63c236cfe333.jpg "2D Structure of 1-Hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-triene-13-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8523 | 85.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6592 | 65.92% |
| P-glycoprotein inhibitior | - | 0.8304 | 83.04% |
| P-glycoprotein substrate | - | 0.6721 | 67.21% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.8008 | 80.08% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.6935 | 69.35% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.5447 | 54.47% |
| CYP2C8 inhibition | - | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.8966 | 89.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9765 | 97.65% |
| Skin irritation | + | 0.5235 | 52.35% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7529 | 75.29% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.6997 | 69.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4703 | 47.03% |
| Acute Oral Toxicity (c) | III | 0.4912 | 49.12% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.8289 | 82.89% |
| Glucocorticoid receptor binding | + | 0.6952 | 69.52% |
| Aromatase binding | + | 0.7474 | 74.74% |
| PPAR gamma | - | 0.5679 | 56.79% |
| Honey bee toxicity | - | 0.6990 | 69.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 94.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.15% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.02% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.06% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.70% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.14% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162950455 |
| LOTUS | LTS0222034 |
| wikiData | Q104202360 |