Gibberosene F
| Internal ID | f9e6bc36-a810-44b1-90d4-9f0a1b3b48e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | [(1R,2E,6E,8R,10Z,12E,14R)-14-acetyloxy-8-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate |
| SMILES (Canonical) | CC1=CC(CC(=CC=C(C(C(C(=CCC1)C)OC(=O)C)OC(=O)C)C(C)C)C)O |
| SMILES (Isomeric) | C/C/1=C\[C@@H](C/C(=C\C=C(\[C@H]([C@@H](/C(=C/CC1)/C)OC(=O)C)OC(=O)C)/C(C)C)/C)O |
| InChI | InChI=1S/C24H36O5/c1-15(2)22-12-11-17(4)14-21(27)13-16(3)9-8-10-18(5)23(28-19(6)25)24(22)29-20(7)26/h10-13,15,21,23-24,27H,8-9,14H2,1-7H3/b16-13+,17-11-,18-10+,22-12+/t21-,23+,24+/m0/s1 |
| InChI Key | SVAFVUMQBHODCP-QLPDOKLOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| ((1R,2E,6E,8R,10Z,12E,14R)-14-acetyloxy-8-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl) acetate |
| [(1R,2E,6E,8R,10Z,12E,14R)-14-acetyloxy-8-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate |
| RefChem:143147 |
| 1005397-95-4 |
| CHEMBL403025 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.7472 | 74.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9047 | 90.47% |
| P-glycoprotein inhibitior | + | 0.7127 | 71.27% |
| P-glycoprotein substrate | - | 0.7285 | 72.85% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8914 | 89.14% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8046 | 80.46% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | - | 0.7305 | 73.05% |
| CYP2C8 inhibition | - | 0.8241 | 82.41% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Non-required | 0.7195 | 71.95% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.5132 | 51.32% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8041 | 80.41% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5893 | 58.93% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.5267 | 52.67% |
| Androgen receptor binding | - | 0.5203 | 52.03% |
| Thyroid receptor binding | + | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.6464 | 64.64% |
| Aromatase binding | - | 0.5835 | 58.35% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.6301 | 63.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7855 | 78.55% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.79% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.23% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.24% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.44% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.63% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.02% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44448180 |
| LOTUS | LTS0119336 |
| wikiData | Q105261737 |