[(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate
| Internal ID | bf79c77d-efd4-4efc-8de7-ca4943b565a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCCC2(CCC(O2)(C=CC(=CCC1)COC(=O)C)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C/CC[C@]2(CC[C@](O2)(/C=C\C(=C\CC1)\COC(=O)C)C(C)C)C |
| InChI | InChI=1S/C22H34O3/c1-17(2)22-13-11-20(16-24-19(4)23)10-6-8-18(3)9-7-12-21(5,25-22)14-15-22/h9-11,13,17H,6-8,12,14-16H2,1-5H3/b13-11-,18-9-,20-10-/t21-,22+/m0/s1 |
| InChI Key | VJOLPTVYFWUITI-XXHTUBTASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/252b45e0-862d-11ee-8253-e9346188321e.jpg "2D Structure of [(1R,2Z,4Z,8Z,12S)-8,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7603 | 76.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6522 | 65.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8943 | 89.43% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | - | 0.5901 | 59.01% |
| P-glycoprotein substrate | - | 0.7033 | 70.33% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8851 | 88.51% |
| CYP3A4 inhibition | - | 0.8120 | 81.20% |
| CYP2C9 inhibition | - | 0.6199 | 61.99% |
| CYP2C19 inhibition | - | 0.6033 | 60.33% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.6234 | 62.34% |
| CYP2C8 inhibition | + | 0.4604 | 46.04% |
| CYP inhibitory promiscuity | - | 0.6454 | 64.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5235 | 52.35% |
| Eye corrosion | - | 0.9392 | 93.92% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7191 | 71.91% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8449 | 84.49% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | + | 0.5352 | 53.52% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6416 | 64.16% |
| Acute Oral Toxicity (c) | III | 0.6759 | 67.59% |
| Estrogen receptor binding | + | 0.5913 | 59.13% |
| Androgen receptor binding | + | 0.5448 | 54.48% |
| Thyroid receptor binding | + | 0.7164 | 71.64% |
| Glucocorticoid receptor binding | + | 0.7775 | 77.75% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.5933 | 59.33% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5018 | 50.18% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.01% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102504923 |
| LOTUS | LTS0141028 |
| wikiData | Q105287403 |