2-(4-hydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate
| Internal ID | d8984464-bef8-4969-a718-66b0a6495fe7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(4-hydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate |
| SMILES (Canonical) | CC1CCC(C2=CC(=O)C3(C(C12C)O3)C(=C)COC(=O)C)O |
| SMILES (Isomeric) | CC1CCC(C2=CC(=O)C3(C(C12C)O3)C(=C)COC(=O)C)O |
| InChI | InChI=1S/C17H22O5/c1-9-5-6-13(19)12-7-14(20)17(10(2)8-21-11(3)18)15(22-17)16(9,12)4/h7,9,13,15,19H,2,5-6,8H2,1,3-4H3 |
| InChI Key | XPBYFVXUSZCMJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(4-hydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c86740c0-859a-11ee-b164-c3236fbff169.jpg "2D Structure of 2-(4-hydroxy-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.6137 | 61.37% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6298 | 62.98% |
| BSEP inhibitior | - | 0.8141 | 81.41% |
| P-glycoprotein inhibitior | - | 0.8145 | 81.45% |
| P-glycoprotein substrate | - | 0.7452 | 74.52% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.5475 | 54.75% |
| CYP2C9 inhibition | - | 0.6876 | 68.76% |
| CYP2C19 inhibition | - | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.7561 | 75.61% |
| CYP2C8 inhibition | - | 0.7536 | 75.36% |
| CYP inhibitory promiscuity | - | 0.9314 | 93.14% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.5533 | 55.33% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5475 | 54.75% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6106 | 61.06% |
| skin sensitisation | - | 0.7832 | 78.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5415 | 54.15% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.6893 | 68.93% |
| Androgen receptor binding | + | 0.6262 | 62.62% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.7961 | 79.61% |
| Aromatase binding | + | 0.5844 | 58.44% |
| PPAR gamma | - | 0.6588 | 65.88% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.68% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.77% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.47% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.94% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 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 | 162870277 |
| LOTUS | LTS0171594 |
| wikiData | Q104201210 |