(4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
| Internal ID | def8f53e-32bc-4dd1-acea-62b2403fb07d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4-hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC(=O)C2=CC(=O)OC3(CCC(CC3=O)O)C)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC(=O)C2=CC(=O)OC3(CCC(CC3=O)O)C)C |
| InChI | InChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h7-8,16-20,22-23,29H,9-15H2,1-6H3 |
| InChI Key | HTXUAQKMNHGMFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/60fc6a00-81cf-11ee-984b-bd803bf13d34.jpg "2D Structure of (4-Hydroxy-1-methyl-2-oxocyclohexyl) 2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6536 | 65.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7805 | 78.05% |
| OATP1B3 inhibitior | + | 0.8039 | 80.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.7506 | 75.06% |
| P-glycoprotein inhibitior | + | 0.6472 | 64.72% |
| P-glycoprotein substrate | - | 0.5782 | 57.82% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.7851 | 78.51% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.8517 | 85.17% |
| CYP2C8 inhibition | - | 0.6678 | 66.78% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | + | 0.6588 | 65.88% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6154 | 61.54% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5102 | 51.02% |
| skin sensitisation | - | 0.7115 | 71.15% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5557 | 55.57% |
| Acute Oral Toxicity (c) | I | 0.6156 | 61.56% |
| Estrogen receptor binding | + | 0.7360 | 73.60% |
| Androgen receptor binding | + | 0.7447 | 74.47% |
| Thyroid receptor binding | + | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | + | 0.7230 | 72.30% |
| Aromatase binding | - | 0.4846 | 48.46% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.59% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.22% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.56% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.89% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.87% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.39% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.14% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.41% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.15% | 95.93% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.85% | 88.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 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 | 123564169 |
| LOTUS | LTS0244845 |
| wikiData | Q104168394 |