[(1R,4Z,6R,8E,10Z,14R)-5,11-dimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-6-yl] acetate
| Internal ID | 1c5d6a09-52cd-4ced-8e5a-4ffe898979a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,4Z,6R,8E,10Z,14R)-5,11-dimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-6-yl] acetate |
| SMILES (Canonical) | CC1=CC=C(CC(C(=CCCC2C(O2)CC1)C)OC(=O)C)C(C)C |
| SMILES (Isomeric) | C/C/1=C/C=C(\C[C@H](/C(=C\CC[C@@H]2[C@H](O2)CC1)/C)OC(=O)C)/C(C)C |
| InChI | InChI=1S/C21H32O3/c1-14(2)18-11-9-15(3)10-12-20-19(24-20)8-6-7-16(4)21(13-18)23-17(5)22/h7,9,11,14,19-21H,6,8,10,12-13H2,1-5H3/b15-9-,16-7-,18-11+/t19-,20-,21-/m1/s1 |
| InChI Key | AQMTVFQHJTXVPS-FGOMKKCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,4Z,6R,8E,10Z,14R)-5,11-dimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b777f3e0-850e-11ee-b832-43f533b84703.jpg "2D Structure of [(1R,4Z,6R,8E,10Z,14R)-5,11-dimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8474 | 84.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6371 | 63.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | - | 0.4838 | 48.38% |
| P-glycoprotein substrate | - | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.5873 | 58.73% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.7814 | 78.14% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.5136 | 51.36% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | + | 0.5854 | 58.54% |
| CYP2C8 inhibition | - | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.8912 | 89.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9465 | 94.65% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.5754 | 57.54% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8500 | 85.00% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6077 | 60.77% |
| skin sensitisation | + | 0.5486 | 54.86% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7922 | 79.22% |
| Acute Oral Toxicity (c) | III | 0.4992 | 49.92% |
| Estrogen receptor binding | - | 0.5121 | 51.21% |
| Androgen receptor binding | - | 0.5478 | 54.78% |
| Thyroid receptor binding | + | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.6761 | 67.61% |
| Aromatase binding | - | 0.6351 | 63.51% |
| PPAR gamma | + | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 96.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.84% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.07% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.87% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100976669 |
| LOTUS | LTS0197715 |
| wikiData | Q105096677 |