1-Hydroxyyanuthone C
| Internal ID | 5e393f72-e53d-4508-bdc9-4e0755ab7412 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC(=CCCC(=CCC12C(O1)C(C(=CC2=O)CO)OC(=O)C)C)CCC=C(C)CO |
| SMILES (Isomeric) | C/C(=C\CC/C(=C/CC12[C@H](O1)[C@@H](C(=CC2=O)CO)OC(=O)C)/C)/CC/C=C(\C)/CO |
| InChI | InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(28)13-20(15-26)22(23(24)30-24)29-19(4)27/h7,10-11,13,22-23,25-26H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24?/m1/s1 |
| InChI Key | AUXUIWMAFZEZRF-GDKWXELFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| CHEBI:214379 |
| [(1R,2R)-3-(hydroxymethyl)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8332 | 83.32% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7952 | 79.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7317 | 73.17% |
| P-glycoprotein substrate | - | 0.6917 | 69.17% |
| CYP3A4 substrate | + | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.7607 | 76.07% |
| CYP2C9 inhibition | - | 0.7926 | 79.26% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7363 | 73.63% |
| CYP2C8 inhibition | - | 0.6473 | 64.73% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6150 | 61.50% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | - | 0.6185 | 61.85% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6556 | 65.56% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | + | 0.5795 | 57.95% |
| Androgen receptor binding | + | 0.6139 | 61.39% |
| Thyroid receptor binding | - | 0.5128 | 51.28% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | + | 0.5987 | 59.87% |
| PPAR gamma | + | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.97% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.10% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.92% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.01% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
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 | 21775838 |
| LOTUS | LTS0175638 |
| wikiData | Q104919238 |