15-Hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
| Internal ID | 3e172144-0164-4012-8d25-3d6a8054274e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3 |
| InChI Key | LVRJVYJRRUKQAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O3 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/e6118f80-86b5-11ee-a06a-eb8ef22140be.jpg "2D Structure of 15-Hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5677 | 56.77% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6778 | 67.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | + | 0.5877 | 58.77% |
| P-glycoprotein substrate | - | 0.6379 | 63.79% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.8169 | 81.69% |
| CYP2C9 inhibition | - | 0.7710 | 77.10% |
| CYP2C19 inhibition | - | 0.7932 | 79.32% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.5593 | 55.93% |
| CYP2C8 inhibition | - | 0.6889 | 68.89% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5400 | 54.00% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6207 | 62.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7637 | 76.37% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6332 | 63.32% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.4142 | 41.42% |
| Estrogen receptor binding | + | 0.8687 | 86.87% |
| Androgen receptor binding | + | 0.6315 | 63.15% |
| Thyroid receptor binding | + | 0.7348 | 73.48% |
| Glucocorticoid receptor binding | + | 0.7445 | 74.45% |
| Aromatase binding | + | 0.5974 | 59.74% |
| PPAR gamma | + | 0.5372 | 53.72% |
| Honey bee toxicity | - | 0.6871 | 68.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.95% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.22% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.54% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.76% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.05% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.66% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.07% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.72% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.84% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.03% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815747 |
| LOTUS | LTS0173124 |
| wikiData | Q104171375 |