[6-Hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-yl] acetate
| Internal ID | 34619603-0d0f-4938-8bce-086665238365 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [6-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-yl] acetate |
| SMILES (Canonical) | CC1C(C=CC2=CC(C3(C(C12C)O3)C(=C)CO)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(C=CC2=CC(C3(C(C12C)O3)C(=C)CO)OC(=O)C)O |
| InChI | InChI=1S/C17H22O5/c1-9(8-18)17-14(21-11(3)19)7-12-5-6-13(20)10(2)16(12,4)15(17)22-17/h5-7,10,13-15,18,20H,1,8H2,2-4H3 |
| InChI Key | UNYRPNAJDZDQFG-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 [6-Hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/16dc19f0-8145-11ee-a60c-4313389b918c.jpg "2D Structure of [6-Hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8819 | 88.19% |
| P-glycoprotein inhibitior | - | 0.8332 | 83.32% |
| P-glycoprotein substrate | - | 0.6342 | 63.42% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8079 | 80.79% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7821 | 78.21% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.7541 | 75.41% |
| CYP2C8 inhibition | - | 0.7345 | 73.45% |
| CYP inhibitory promiscuity | - | 0.6428 | 64.28% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.6599 | 65.99% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6599 | 65.99% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6265 | 62.65% |
| skin sensitisation | - | 0.6697 | 66.97% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.4427 | 44.27% |
| Estrogen receptor binding | + | 0.6782 | 67.82% |
| Androgen receptor binding | - | 0.5178 | 51.78% |
| Thyroid receptor binding | - | 0.4912 | 49.12% |
| Glucocorticoid receptor binding | + | 0.7002 | 70.02% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | - | 0.5119 | 51.19% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7005 | 70.05% |
| Fish aquatic toxicity | + | 0.9474 | 94.74% |
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 | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.49% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.94% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.36% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163066275 |
| LOTUS | LTS0267541 |
| wikiData | Q104198421 |