14-(5,6-Dimethylhept-3-en-2-yl)-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadecane-3,6,17-trione
| Internal ID | ca3522c5-516c-4e9f-bc95-3673ec86fc60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 14-(5,6-dimethylhept-3-en-2-yl)-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadecane-3,6,17-trione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC(=O)C23C1(CCC2C4(CCC(=O)CC4C(=O)C3)C)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC(=O)C23C1(CCC2C4(CCC(=O)CC4C(=O)C3)C)C |
| InChI | InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,17-19,21-22,24H,9-16H2,1-6H3 |
| InChI Key | GERUCBMNWOYIOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 14-(5,6-Dimethylhept-3-en-2-yl)-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadecane-3,6,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/14-56-dimethylhept-3-en-2-yl-913-dimethyltetracyclo8700113049heptadecane-3617-trione.jpg "2D Structure of 14-(5,6-Dimethylhept-3-en-2-yl)-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadecane-3,6,17-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.4893 | 48.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9764 | 97.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8391 | 83.91% |
| P-glycoprotein inhibitior | + | 0.5917 | 59.17% |
| P-glycoprotein substrate | - | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.8558 | 85.58% |
| CYP2C9 inhibition | - | 0.8478 | 84.78% |
| CYP2C19 inhibition | - | 0.8111 | 81.11% |
| CYP2D6 inhibition | - | 0.9690 | 96.90% |
| CYP1A2 inhibition | - | 0.9404 | 94.04% |
| CYP2C8 inhibition | - | 0.7495 | 74.95% |
| CYP inhibitory promiscuity | - | 0.9109 | 91.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5802 | 58.02% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3754 | 37.54% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | + | 0.6946 | 69.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7464 | 74.64% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | + | 0.5817 | 58.17% |
| PPAR gamma | + | 0.6294 | 62.94% |
| Honey bee toxicity | - | 0.7724 | 77.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 95.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.72% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.41% | 96.77% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.64% | 88.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.32% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.07% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.81% | 82.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.81% | 99.18% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.36% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.11% | 97.05% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.06% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74218302 |
| LOTUS | LTS0168318 |
| wikiData | Q104167096 |