(5Z)-5-((2E,4E,6E,8E)-11-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene)-3-((1E)-2-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)ethenyl)-2(5H)-furanone
| Internal ID | 7faa715d-76f7-4939-9f23-306b7e472903 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1 |
| InChI Key | JPHOIGCQEIPBBI-RHYXJIAFSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C37H46O5 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| DTXSID001098105 |
| Q63409127 |
| (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(1E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl]-2(5H)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6217 | 62.17% |
| OATP2B1 inhibitior | - | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein substrate | + | 0.5278 | 52.78% |
| CYP3A4 substrate | + | 0.6996 | 69.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.7440 | 74.40% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.6809 | 68.09% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.4180 | 41.80% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.6323 | 63.23% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | + | 0.5763 | 57.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8289 | 82.89% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6459 | 64.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | III | 0.3152 | 31.52% |
| Estrogen receptor binding | + | 0.8202 | 82.02% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.6709 | 67.09% |
| Glucocorticoid receptor binding | + | 0.7619 | 76.19% |
| Aromatase binding | + | 0.6622 | 66.22% |
| PPAR gamma | + | 0.7463 | 74.63% |
| Honey bee toxicity | - | 0.6584 | 65.84% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 97.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.17% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.87% | 96.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.71% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.21% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.60% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.33% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.05% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.72% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.29% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.92% | 93.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.70% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.37% | 85.14% |
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 | 134741793 |
| LOTUS | LTS0270259 |
| wikiData | Q63409127 |