Donacinoic acid B
| Internal ID | 0d051636-d6fe-474c-9691-12893c06a020 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (E,4S)-4-hydroxy-5-[(6R)-3-hydroxy-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]-2-methylpent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8(14(18)19)4-11(16)7-15(3)10-5-12(15)9(2)13(17)6-10/h4,10-13,16-17H,2,5-7H2,1,3H3,(H,18,19)/b8-4+/t10?,11-,12?,13?,15-/m1/s1 |
| InChI Key | TZBDOZMYJQQLLN-SOGXXSOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.5449 | 54.49% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7266 | 72.66% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | + | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.6361 | 63.61% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.8682 | 86.82% |
| CYP inhibitory promiscuity | - | 0.9155 | 91.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8213 | 82.13% |
| Carcinogenicity (trinary) | Non-required | 0.6238 | 62.38% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8388 | 83.88% |
| Skin irritation | + | 0.5281 | 52.81% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7239 | 72.39% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.5329 | 53.29% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4928 | 49.28% |
| Acute Oral Toxicity (c) | III | 0.7145 | 71.45% |
| Estrogen receptor binding | + | 0.6670 | 66.70% |
| Androgen receptor binding | + | 0.5274 | 52.74% |
| Thyroid receptor binding | - | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6092 | 60.92% |
| Honey bee toxicity | - | 0.7226 | 72.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6952 | 69.52% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.55% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.54% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590903 |
| LOTUS | LTS0060756 |
| wikiData | Q105267873 |