[5-Hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-methylbut-2-enoate
| Internal ID | e037cf81-4dfe-498c-9534-596e0f81c85e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [5-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O6/c1-7-10(2)16(24)25-17-18(5,6)8-13-12(4)14(22)15(23)19(11(3)9-21)20(13,17)26-19/h7,12-14,17,21-22H,3,8-9H2,1-2,4-6H3 |
| InChI Key | ANJDZXQPUCYVPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/94c83b20-8849-11ee-a42c-8f6e10dac7ce.jpg "2D Structure of [5-Hydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-4-oxo-2-oxatricyclo[5.3.0.01,3]decan-10-yl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.5571 | 55.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5759 | 57.59% |
| P-glycoprotein inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein substrate | - | 0.6422 | 64.22% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8174 | 81.74% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.7985 | 79.85% |
| CYP2C9 inhibition | - | 0.7102 | 71.02% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7427 | 74.27% |
| CYP2C8 inhibition | - | 0.8192 | 81.92% |
| CYP inhibitory promiscuity | - | 0.7495 | 74.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6092 | 60.92% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5152 | 51.52% |
| skin sensitisation | - | 0.7212 | 72.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8597 | 85.97% |
| Acute Oral Toxicity (c) | III | 0.3743 | 37.43% |
| Estrogen receptor binding | + | 0.7713 | 77.13% |
| Androgen receptor binding | + | 0.6715 | 67.15% |
| Thyroid receptor binding | + | 0.6805 | 68.05% |
| Glucocorticoid receptor binding | + | 0.6834 | 68.34% |
| Aromatase binding | + | 0.6259 | 62.59% |
| PPAR gamma | - | 0.4883 | 48.83% |
| Honey bee toxicity | - | 0.6861 | 68.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.20% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.86% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.87% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.06% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.90% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.95% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
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 | 162815187 |
| LOTUS | LTS0276018 |
| wikiData | Q103816265 |