Donacinolide B
| Internal ID | 806b18d7-0dbc-4a37-a24e-1da6f8b0c464 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-9-3-4-11-5-12(9)14(11)7-15(17-8-14)6-10(2)13(16)18-15/h6,11-12H,1,3-5,7-8H2,2H3/t11?,12?,14-,15+/m0/s1 |
| InChI Key | FGXVVZYSKMLSTK-CXTZMWEQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:135613 |
| CHEBI:215329 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6474 | 64.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7728 | 77.28% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.7215 | 72.15% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.6354 | 63.54% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.6282 | 62.82% |
| CYP2C8 inhibition | - | 0.6905 | 69.05% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4414 | 44.14% |
| Eye corrosion | - | 0.9544 | 95.44% |
| Eye irritation | - | 0.6476 | 64.76% |
| Skin irritation | - | 0.6895 | 68.95% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3753 | 37.53% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7069 | 70.69% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6838 | 68.38% |
| Acute Oral Toxicity (c) | III | 0.5706 | 57.06% |
| Estrogen receptor binding | - | 0.4899 | 48.99% |
| Androgen receptor binding | + | 0.5318 | 53.18% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | + | 0.6753 | 67.53% |
| Aromatase binding | + | 0.6721 | 67.21% |
| PPAR gamma | + | 0.6618 | 66.18% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 | 95.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.00% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.65% | 93.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.02% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.58% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.65% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.27% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 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 | 139590901 |
| LOTUS | LTS0215835 |
| wikiData | Q104995128 |