10-Hepta-1,3-dienyl-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
| Internal ID | c31d85d0-712b-47ea-9d41-4214b1e3a43e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 10-hepta-1,3-dienyl-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O6/c1-3-4-5-6-7-8-11-9-10-12(18)13(19)17(11)14(20)16(2,22)23-15(17)21/h5-14,18-20,22H,3-4H2,1-2H3 |
| InChI Key | AYLNONFLEIPHJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-Hepta-1,3-dienyl-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-hepta-13-dienyl-3467-tetrahydroxy-3-methyl-2-oxaspiro45dec-8-en-1-one.jpg "2D Structure of 10-Hepta-1,3-dienyl-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8354 | 83.54% |
| Caco-2 | - | 0.7332 | 73.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5374 | 53.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein substrate | - | 0.7275 | 72.75% |
| CYP3A4 substrate | + | 0.5709 | 57.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.6923 | 69.23% |
| CYP2C9 inhibition | - | 0.8724 | 87.24% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8251 | 82.51% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.8409 | 84.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | - | 0.9818 | 98.18% |
| Skin irritation | - | 0.5781 | 57.81% |
| Skin corrosion | - | 0.8300 | 83.00% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6897 | 68.97% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6624 | 66.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5497 | 54.97% |
| Acute Oral Toxicity (c) | III | 0.6022 | 60.22% |
| Estrogen receptor binding | - | 0.5287 | 52.87% |
| Androgen receptor binding | - | 0.5574 | 55.74% |
| Thyroid receptor binding | + | 0.5618 | 56.18% |
| Glucocorticoid receptor binding | + | 0.6235 | 62.35% |
| Aromatase binding | + | 0.5249 | 52.49% |
| PPAR gamma | + | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8830 | 88.30% |
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 | 93.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.01% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816143 |
| LOTUS | LTS0215243 |
| wikiData | Q103816544 |