(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one
| Internal ID | b0a3340d-a24c-4216-a4f3-5b2c3d48779f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1 |
| InChI Key | LTZSTGONUVZIKC-KAYOFAASSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL2251287 |
![2D Structure of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/stagonolide-h.jpg "2D Structure of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | + | 0.7631 | 76.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5199 | 51.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein inhibitior | - | 0.9592 | 95.92% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.9490 | 94.90% |
| CYP2C19 inhibition | - | 0.9066 | 90.66% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.8434 | 84.34% |
| CYP2C8 inhibition | - | 0.9863 | 98.63% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4715 | 47.15% |
| Eye corrosion | - | 0.7433 | 74.33% |
| Eye irritation | - | 0.6032 | 60.32% |
| Skin irritation | + | 0.5874 | 58.74% |
| Skin corrosion | - | 0.8114 | 81.14% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7464 | 74.64% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6852 | 68.52% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | II | 0.4087 | 40.87% |
| Estrogen receptor binding | - | 0.7863 | 78.63% |
| Androgen receptor binding | - | 0.8717 | 87.17% |
| Thyroid receptor binding | - | 0.7691 | 76.91% |
| Glucocorticoid receptor binding | - | 0.6331 | 63.31% |
| Aromatase binding | - | 0.8635 | 86.35% |
| PPAR gamma | - | 0.7892 | 78.92% |
| Honey bee toxicity | - | 0.9319 | 93.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5928 | 59.28% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.22% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.24% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.07% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.83% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25156435 |
| LOTUS | LTS0110078 |
| wikiData | Q105157295 |