(1R,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
| Internal ID | 700e97aa-262a-492a-80e0-101e80bef16e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione |
| SMILES (Canonical) | CC1=CC(=O)CC(=CCC(=O)C(=CC2C(C2(C)C)CC1)C)C |
| SMILES (Isomeric) | C/C/1=C\C(=O)C/C(=C/CC(=O)/C(=C/[C@@H]2[C@H](C2(C)C)CC1)/C)/C |
| InChI | InChI=1S/C20H28O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,12,17-18H,6,8-9,11H2,1-5H3/b13-10+,14-7+,15-12+/t17-,18-/m1/s1 |
| InChI Key | WXNGUMYXVIWRMY-QGQRVWCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r2e6e10e14r-37111515-pentamethylbicyclo1210pentadeca-2610-triene-49-dione.jpg "2D Structure of (1R,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | - | 0.5678 | 56.78% |
| P-glycoprotein substrate | - | 0.8660 | 86.60% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8033 | 80.33% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.6825 | 68.25% |
| CYP2C8 inhibition | - | 0.7668 | 76.68% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9623 | 96.23% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | + | 0.6060 | 60.60% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8264 | 82.64% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4843 | 48.43% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.6809 | 68.09% |
| Androgen receptor binding | + | 0.5749 | 57.49% |
| Thyroid receptor binding | + | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | + | 0.6418 | 64.18% |
| Aromatase binding | - | 0.5363 | 53.63% |
| PPAR gamma | + | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.7717 | 77.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 93.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.39% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.11% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.93% | 96.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.45% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.18% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46186110 |
| LOTUS | LTS0229681 |
| wikiData | Q105314770 |