[(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate
| Internal ID | 73b0095d-0fc7-442e-8205-0d35ce0c1c82 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate |
| SMILES (Canonical) | CC1=CCCC(=C)C(C(CC1)C(=CC=CC(C)(C)O)COC(=O)C)C(OC)OC |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@@H]([C@H](CC1)/C(=C\C=C\C(C)(C)O)/COC(=O)C)C(OC)OC |
| InChI | InChI=1S/C24H38O5/c1-17-10-8-11-18(2)22(23(27-6)28-7)21(14-13-17)20(16-29-19(3)25)12-9-15-24(4,5)26/h9-10,12,15,21-23,26H,2,8,11,13-14,16H2,1,3-7H3/b15-9+,17-10+,20-12-/t21-,22+/m1/s1 |
| InChI Key | KHKOVGVTSNVTGM-WTGQBYQXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| SCHEMBL18411224 |
![2D Structure of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/07258700-86eb-11ee-9e98-372bf252bc3c.jpg "2D Structure of [(2E,4E)-2-[(1S,4E,9R)-9-(dimethoxymethyl)-4-methyl-8-methylidenecyclonon-4-en-1-yl]-6-hydroxy-6-methylhepta-2,4-dienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.6729 | 67.29% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8031 | 80.31% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.8448 | 84.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | - | 0.7076 | 70.76% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.6241 | 62.41% |
| CYP2C9 inhibition | - | 0.7187 | 71.87% |
| CYP2C19 inhibition | - | 0.8261 | 82.61% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | + | 0.6378 | 63.78% |
| CYP inhibitory promiscuity | - | 0.8426 | 84.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7328 | 73.28% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | - | 0.8694 | 86.94% |
| Skin irritation | - | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7866 | 78.66% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | + | 0.5211 | 52.11% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4677 | 46.77% |
| Acute Oral Toxicity (c) | III | 0.7021 | 70.21% |
| Estrogen receptor binding | + | 0.6876 | 68.76% |
| Androgen receptor binding | + | 0.5349 | 53.49% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | - | 0.5433 | 54.33% |
| PPAR gamma | + | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 98.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.15% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.24% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.72% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23655343 |
| LOTUS | LTS0241033 |
| wikiData | Q105141185 |