4,6,7-Trihydroxy-3-methylidene-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-en-1-one
| Internal ID | d9742434-1ef0-455c-bd5a-a4dc535361c4 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 4,6,7-trihydroxy-3-methylidene-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8-11,14-16H,2H2,1H3 |
| InChI Key | GTLNIQXATYMDNB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,6,7-Trihydroxy-3-methylidene-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/467-trihydroxy-3-methylidene-10-prop-1-enyl-2-oxaspiro45dec-8-en-1-one.jpg "2D Structure of 4,6,7-Trihydroxy-3-methylidene-10-prop-1-enyl-2-oxaspiro[4.5]dec-8-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8648 | 86.48% |
| Caco-2 | - | 0.7834 | 78.34% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5588 | 55.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | + | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.8456 | 84.56% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.8903 | 89.03% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.8330 | 83.30% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5129 | 51.29% |
| Eye corrosion | - | 0.9484 | 94.84% |
| Eye irritation | - | 0.8582 | 85.82% |
| Skin irritation | + | 0.5070 | 50.70% |
| Skin corrosion | - | 0.8205 | 82.05% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8937 | 89.37% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6589 | 65.89% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6283 | 62.83% |
| Acute Oral Toxicity (c) | III | 0.4709 | 47.09% |
| Estrogen receptor binding | - | 0.5570 | 55.70% |
| Androgen receptor binding | - | 0.6418 | 64.18% |
| Thyroid receptor binding | + | 0.6289 | 62.89% |
| Glucocorticoid receptor binding | + | 0.5444 | 54.44% |
| Aromatase binding | - | 0.7464 | 74.64% |
| PPAR gamma | + | 0.6498 | 64.98% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.84% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.96% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.04% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162982278 |
| LOTUS | LTS0182937 |
| wikiData | Q104167467 |