10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
| Internal ID | 16c425d2-f402-4673-b405-e93ed3d2246c |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | 10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3/b6-5+,8-7+ |
| InChI Key | LMEOQXMUHQUZJM-BSWSSELBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-1e3e-hepta-13-dienyl-467-trihydroxy-3-methylidene-2-oxaspiro45dec-8-en-1-one.jpg "2D Structure of 10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8764 | 87.64% |
| Caco-2 | - | 0.7836 | 78.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4928 | 49.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8499 | 84.99% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7693 | 76.93% |
| P-glycoprotein inhibitior | - | 0.8807 | 88.07% |
| P-glycoprotein substrate | - | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7481 | 74.81% |
| CYP2C9 inhibition | - | 0.8537 | 85.37% |
| CYP2C19 inhibition | - | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.7638 | 76.38% |
| CYP2C8 inhibition | - | 0.8394 | 83.94% |
| CYP inhibitory promiscuity | - | 0.8006 | 80.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5549 | 55.49% |
| Eye corrosion | - | 0.9670 | 96.70% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | - | 0.5586 | 55.86% |
| Skin corrosion | - | 0.8539 | 85.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8340 | 83.40% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6401 | 64.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5406 | 54.06% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | - | 0.4871 | 48.71% |
| Androgen receptor binding | - | 0.5232 | 52.32% |
| Thyroid receptor binding | + | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | + | 0.5525 | 55.25% |
| Aromatase binding | - | 0.5670 | 56.70% |
| PPAR gamma | + | 0.8275 | 82.75% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.69% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.67% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13922361 |
| LOTUS | LTS0012200 |
| wikiData | Q105153926 |