(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
| Internal ID | 20c17cf1-3f0a-4d1e-a692-9781cfd24cfe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione |
| SMILES (Canonical) | CC1=CC(=O)CC(CC2C=C(CCC(CC1=O)C(=C)C)C(=O)O2)(C)O |
| SMILES (Isomeric) | C/C/1=C/C(=O)C[C@](C[C@H]2C=C(CC[C@H](CC1=O)C(=C)C)C(=O)O2)(C)O |
| InChI | InChI=1S/C20H26O5/c1-12(2)14-5-6-15-8-17(25-19(15)23)11-20(4,24)10-16(21)7-13(3)18(22)9-14/h7-8,14,17,24H,1,5-6,9-11H2,2-4H3/b13-7-/t14-,17-,20+/m1/s1 |
| InChI Key | KTZVYYUYMCPVAV-ZNRNYIKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/f1591260-7ef8-11ee-90f1-cdb1d17c6213.jpg "2D Structure of (4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.5225 | 52.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6331 | 63.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.6664 | 66.64% |
| P-glycoprotein inhibitior | - | 0.6660 | 66.60% |
| P-glycoprotein substrate | - | 0.7587 | 75.87% |
| CYP3A4 substrate | + | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9054 | 90.54% |
| CYP3A4 inhibition | - | 0.6832 | 68.32% |
| CYP2C9 inhibition | - | 0.8750 | 87.50% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | + | 0.6046 | 60.46% |
| CYP2C8 inhibition | - | 0.7665 | 76.65% |
| CYP inhibitory promiscuity | - | 0.9846 | 98.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8396 | 83.96% |
| Skin irritation | + | 0.6780 | 67.80% |
| Skin corrosion | - | 0.8701 | 87.01% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5120 | 51.20% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.7737 | 77.37% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5437 | 54.37% |
| Acute Oral Toxicity (c) | III | 0.3992 | 39.92% |
| Estrogen receptor binding | - | 0.5352 | 53.52% |
| Androgen receptor binding | - | 0.5498 | 54.98% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | - | 0.6360 | 63.60% |
| PPAR gamma | + | 0.7512 | 75.12% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 96.12% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.33% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.33% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.07% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162920199 |
| LOTUS | LTS0124679 |
| wikiData | Q105146028 |