(1S,2S,5S,6R,7R,10R)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde
| Internal ID | 3147b9b7-837b-4635-83c4-a60021d55b4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,5S,6R,7R,10R)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde |
| SMILES (Canonical) | CC1C2CC(=O)C1C3C2(C=CC3C(=CCC=C(C)C)C)C=O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC(=O)[C@H]1[C@@H]3[C@@]2(C=C[C@@H]3/C(=C\CC=C(C)C)/C)C=O |
| InChI | InChI=1S/C20H26O2/c1-12(2)6-5-7-13(3)15-8-9-20(11-21)16-10-17(22)18(14(16)4)19(15)20/h6-9,11,14-16,18-19H,5,10H2,1-4H3/b13-7-/t14-,15-,16+,18+,19-,20+/m1/s1 |
| InChI Key | UQEZUQNIKSIGBN-JTEXRDQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O2 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6R,7R,10R)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5e1586e0-8642-11ee-9173-c9c63e9f6e3f.jpg "2D Structure of (1S,2S,5S,6R,7R,10R)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7374 | 73.74% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5275 | 52.75% |
| P-glycoprotein inhibitior | - | 0.7445 | 74.45% |
| P-glycoprotein substrate | - | 0.6252 | 62.52% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8094 | 80.94% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | - | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.6962 | 69.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8348 | 83.48% |
| Carcinogenicity (trinary) | Non-required | 0.5223 | 52.23% |
| Eye corrosion | - | 0.9226 | 92.26% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | + | 0.6496 | 64.96% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4497 | 44.97% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.9259 | 92.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.6262 | 62.62% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | - | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.6853 | 68.53% |
| Aromatase binding | - | 0.5991 | 59.91% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8552 | 85.52% |
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 | 95.21% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.90% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.32% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.77% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.49% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.93% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163067687 |
| LOTUS | LTS0114648 |
| wikiData | Q105277206 |