(1,9-Dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl) acetate
| Internal ID | ac53268d-4f19-4394-9922-456f4ac095f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1,9-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl) acetate |
| SMILES (Canonical) | CC1CCC2C(O2)(CC(C(=CC(C(=O)C1)C(=C)C)C(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1CCC2C(O2)(CC(C(=CC(C(=O)C1)C(=C)C)C(C)C)OC(=O)C)C |
| InChI | InChI=1S/C22H34O4/c1-13(2)17-11-18(14(3)4)20(25-16(6)23)12-22(7)21(26-22)9-8-15(5)10-19(17)24/h11,14-15,17,20-21H,1,8-10,12H2,2-7H3 |
| InChI Key | NNFPSPLFNGODDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1,9-Dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19-dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo1010tridec-4-en-3-yl-acetate.jpg "2D Structure of (1,9-Dimethyl-7-oxo-4-propan-2-yl-6-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-4-en-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.5806 | 58.06% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6614 | 66.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.8465 | 84.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7343 | 73.43% |
| P-glycoprotein inhibitior | - | 0.5266 | 52.66% |
| P-glycoprotein substrate | - | 0.5572 | 55.72% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.6344 | 63.44% |
| CYP2C9 inhibition | - | 0.6880 | 68.80% |
| CYP2C19 inhibition | - | 0.6487 | 64.87% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | + | 0.6497 | 64.97% |
| CYP2C8 inhibition | - | 0.7267 | 72.67% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7943 | 79.43% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | - | 0.8610 | 86.10% |
| Skin irritation | - | 0.5146 | 51.46% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7294 | 72.94% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7731 | 77.31% |
| skin sensitisation | - | 0.5727 | 57.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.8267 | 82.67% |
| Acute Oral Toxicity (c) | III | 0.5972 | 59.72% |
| Estrogen receptor binding | + | 0.7831 | 78.31% |
| Androgen receptor binding | + | 0.5196 | 51.96% |
| Thyroid receptor binding | + | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.6877 | 68.77% |
| Aromatase binding | + | 0.5295 | 52.95% |
| PPAR gamma | + | 0.5301 | 53.01% |
| Honey bee toxicity | - | 0.7135 | 71.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.81% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.99% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.66% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.58% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.31% | 94.80% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.57% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.56% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73807927 |
| LOTUS | LTS0178586 |
| wikiData | Q105182120 |