4-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,15-dioxatricyclo[12.2.1.04,16]heptadec-10-ene-3,9,12-trione
| Internal ID | 9cd4af59-7f99-46be-920f-5e3b66a1d781 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,15-dioxatricyclo[12.2.1.04,16]heptadec-10-ene-3,9,12-trione |
| SMILES (Canonical) | CC1=CC(=O)CC2(CC3C(O2)C(CCC(CC1=O)C(=C)C)(C(=O)O3)O)C |
| SMILES (Isomeric) | CC1=CC(=O)CC2(CC3C(O2)C(CCC(CC1=O)C(=C)C)(C(=O)O3)O)C |
| InChI | InChI=1S/C20H26O6/c1-11(2)13-5-6-20(24)17-16(25-18(20)23)10-19(4,26-17)9-14(21)7-12(3)15(22)8-13/h7,13,16-17,24H,1,5-6,8-10H2,2-4H3 |
| InChI Key | FPMOPBCTUVNARK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,15-dioxatricyclo[12.2.1.04,16]heptadec-10-ene-3,9,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/bfecbb00-85f9-11ee-9918-830eccde7815.jpg "2D Structure of 4-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,15-dioxatricyclo[12.2.1.04,16]heptadec-10-ene-3,9,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.5404 | 54.04% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.8044 | 80.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6342 | 63.42% |
| BSEP inhibitior | - | 0.5320 | 53.20% |
| P-glycoprotein inhibitior | - | 0.6491 | 64.91% |
| P-glycoprotein substrate | - | 0.5589 | 55.89% |
| CYP3A4 substrate | + | 0.6564 | 65.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.7299 | 72.99% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.8112 | 81.12% |
| CYP2D6 inhibition | - | 0.9608 | 96.08% |
| CYP1A2 inhibition | - | 0.5263 | 52.63% |
| CYP2C8 inhibition | - | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4696 | 46.96% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | + | 0.6456 | 64.56% |
| Skin corrosion | - | 0.8791 | 87.91% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7506 | 75.06% |
| Acute Oral Toxicity (c) | III | 0.3583 | 35.83% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.6174 | 61.74% |
| Thyroid receptor binding | - | 0.5171 | 51.71% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | + | 0.5392 | 53.92% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.95% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.76% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.38% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.42% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.38% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.34% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.34% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.32% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051742 |
| LOTUS | LTS0268800 |
| wikiData | Q104999269 |