yanuthone L
| Internal ID | ff2a80dd-cfeb-4b88-8023-ccd68f192435 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,6R)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC1=CC(=O)C2(C(C1OC(=O)C)O2)CC=C(C)CCC=C(C)CCC=C(C)CO |
| SMILES (Isomeric) | CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)CC=C(C)CCC=C(C)CCC=C(C)CO |
| InChI | InChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/t22-,23-,24+/m1/s1 |
| InChI Key | ULUIYCOUZXIMPX-SMIHKQSGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | - | 0.5478 | 54.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7880 | 78.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.8143 | 81.43% |
| P-glycoprotein substrate | - | 0.6778 | 67.78% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.7200 | 72.00% |
| CYP2C9 inhibition | - | 0.7584 | 75.84% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.6699 | 66.99% |
| CYP2C8 inhibition | - | 0.6491 | 64.91% |
| CYP inhibitory promiscuity | - | 0.9499 | 94.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7969 | 79.69% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8173 | 81.73% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6032 | 60.32% |
| Acute Oral Toxicity (c) | III | 0.5466 | 54.66% |
| Estrogen receptor binding | - | 0.5320 | 53.20% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | - | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.6806 | 68.06% |
| Aromatase binding | + | 0.6073 | 60.73% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.26% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.67% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.49% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587333 |
| LOTUS | LTS0105467 |
| wikiData | Q77563513 |