Harzialactone B
| Internal ID | 224f26f9-d3e5-428b-b5a1-049ef069ed59 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4R)-4-ethenyl-4-hydroxyoxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O3/c1-2-7(9)3-4-10-6(8)5-7/h2,9H,1,3-5H2/t7-/m1/s1 |
| InChI Key | NMISCWYXUUBUIR-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (4R)-4-Ethenyl-4-hydroxyoxan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.7321 | 73.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8442 | 84.42% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9621 | 96.21% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9819 | 98.19% |
| CYP3A4 substrate | - | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | - | 0.8792 | 87.92% |
| CYP2C9 inhibition | - | 0.9302 | 93.02% |
| CYP2C19 inhibition | - | 0.7662 | 76.62% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.9432 | 94.32% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.7880 | 78.80% |
| Eye irritation | + | 0.9919 | 99.19% |
| Skin irritation | - | 0.6451 | 64.51% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6562 | 65.62% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7494 | 74.94% |
| skin sensitisation | - | 0.8041 | 80.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8494 | 84.94% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | - | 0.9225 | 92.25% |
| Androgen receptor binding | - | 0.7488 | 74.88% |
| Thyroid receptor binding | - | 0.8817 | 88.17% |
| Glucocorticoid receptor binding | - | 0.8315 | 83.15% |
| Aromatase binding | - | 0.8116 | 81.16% |
| PPAR gamma | - | 0.8555 | 85.55% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4814 | 48.14% |
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 | 91.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.33% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10749283 |
| LOTUS | LTS0137614 |
| wikiData | Q105181800 |