[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] acetate
| Internal ID | 97b183d9-e519-416c-ada6-24a6bcf42329 |
| 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] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-8(7-18)16-13(21)12(20)9(2)11-6-15(4,5)14(22-10(3)19)17(11,16)23-16/h9,11-12,14,18,20H,1,6-7H2,2-5H3 |
| InChI Key | IZEHSXXATFMGEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 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] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4edf5ee0-85b9-11ee-aedc-43d6532980ff.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] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.6056 | 60.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein inhibitior | - | 0.7380 | 73.80% |
| P-glycoprotein substrate | - | 0.7488 | 74.88% |
| CYP3A4 substrate | + | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| 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 | - | 0.8564 | 85.64% |
| 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 | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7170 | 71.70% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5848 | 58.48% |
| skin sensitisation | - | 0.7212 | 72.12% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8913 | 89.13% |
| Acute Oral Toxicity (c) | III | 0.3743 | 37.43% |
| Estrogen receptor binding | + | 0.7533 | 75.33% |
| Androgen receptor binding | + | 0.6749 | 67.49% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.5526 | 55.26% |
| Aromatase binding | - | 0.5787 | 57.87% |
| PPAR gamma | - | 0.6182 | 61.82% |
| Honey bee toxicity | - | 0.7740 | 77.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.28% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.37% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.17% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.18% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.91% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.59% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.93% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815188 |
| LOTUS | LTS0203943 |
| wikiData | Q104169275 |