2-(2,6-Dihydroxy-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate
| Internal ID | 9742e429-29f5-430b-8ecd-c8d28ef4e1db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(2,6-dihydroxy-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate |
| SMILES (Canonical) | CC1C(C=CC2=CC(C3(C(C12C)O3)C(=C)COC(=O)C)O)O |
| SMILES (Isomeric) | CC1C(C=CC2=CC(C3(C(C12C)O3)C(=C)COC(=O)C)O)O |
| InChI | InChI=1S/C17H22O5/c1-9(8-21-11(3)18)17-14(20)7-12-5-6-13(19)10(2)16(12,4)15(17)22-17/h5-7,10,13-15,19-20H,1,8H2,2-4H3 |
| InChI Key | YSHGMEBFNCQBIY-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) | 79.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(2,6-Dihydroxy-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-26-dihydroxy-77a-dimethyl-2677b-tetrahydronaphtho12-boxiren-1a-ylprop-2-enyl-acetate.jpg "2D Structure of 2-(2,6-Dihydroxy-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-1a-yl)prop-2-enyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.5448 | 54.48% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7568 | 75.68% |
| P-glycoprotein inhibitior | - | 0.7971 | 79.71% |
| P-glycoprotein substrate | - | 0.7045 | 70.45% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7312 | 73.12% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.6605 | 66.05% |
| CYP2C8 inhibition | - | 0.7407 | 74.07% |
| CYP inhibitory promiscuity | - | 0.6165 | 61.65% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.6122 | 61.22% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4414 | 44.14% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6096 | 60.96% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.3814 | 38.14% |
| Estrogen receptor binding | - | 0.4886 | 48.86% |
| Androgen receptor binding | - | 0.5060 | 50.60% |
| Thyroid receptor binding | + | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.5641 | 56.41% |
| Aromatase binding | - | 0.4947 | 49.47% |
| PPAR gamma | - | 0.7093 | 70.93% |
| Honey bee toxicity | - | 0.7332 | 73.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6305 | 63.05% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 96.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.00% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
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| PubChem | 85086849 |
| LOTUS | LTS0254131 |
| wikiData | Q104202029 |