(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
| Internal ID | 0bc56598-cfc0-4575-aaa0-05fe22f90d45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one |
| SMILES (Canonical) | CC1CCC2C(O2)(CCC(=CC(C(=O)C1)C(=C)C)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@@](O2)(CC/C(=C\[C@H](C(=O)C1)C(=C)C)/C(C)C)C |
| InChI | InChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12+/t15-,17-,19+,20-/m0/s1 |
| InChI Key | XCLKNXURBGEDOT-HNRFUKNOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/5392e6c0-85f1-11ee-963b-2b9529012c70.jpg "2D Structure of (1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6820 | 68.20% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4897 | 48.97% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7107 | 71.07% |
| P-glycoprotein inhibitior | - | 0.6688 | 66.88% |
| P-glycoprotein substrate | - | 0.6882 | 68.82% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7762 | 77.62% |
| CYP3A4 inhibition | - | 0.7360 | 73.60% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | + | 0.6155 | 61.55% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | + | 0.7942 | 79.42% |
| CYP2C8 inhibition | - | 0.8349 | 83.49% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9578 | 95.78% |
| Eye irritation | - | 0.8030 | 80.30% |
| Skin irritation | + | 0.5456 | 54.56% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6600 | 66.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.7215 | 72.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7462 | 74.62% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | - | 0.5321 | 53.21% |
| Androgen receptor binding | - | 0.5666 | 56.66% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.6221 | 62.21% |
| Aromatase binding | - | 0.7120 | 71.20% |
| PPAR gamma | - | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.7795 | 77.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 97.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.49% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.45% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
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 | 23247443 |
| LOTUS | LTS0183665 |
| wikiData | Q105325228 |