(1S,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
| Internal ID | d48c4b20-8d75-46c8-96bc-299e187b98cc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)18(21,23-15)12-11-17(20)22-14/h14-15,21H,2-13H2,1H3/t14-,15-,18+/m1/s1 |
| InChI Key | IBDVATCSJHTIKV-RKVPGOIHSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (1S,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione |
![2D Structure of (1S,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/gloeosporone.jpg "2D Structure of (1S,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9499 | 94.99% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein inhibitior | - | 0.7792 | 77.92% |
| P-glycoprotein substrate | - | 0.7005 | 70.05% |
| CYP3A4 substrate | + | 0.5833 | 58.33% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7244 | 72.44% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8359 | 83.59% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.7674 | 76.74% |
| CYP2C8 inhibition | - | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5781 | 57.81% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.7610 | 76.10% |
| Skin irritation | + | 0.5610 | 56.10% |
| Skin corrosion | - | 0.7943 | 79.43% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | III | 0.4902 | 49.02% |
| Estrogen receptor binding | + | 0.6558 | 65.58% |
| Androgen receptor binding | - | 0.4897 | 48.97% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.6868 | 68.68% |
| Aromatase binding | - | 0.5966 | 59.66% |
| PPAR gamma | - | 0.5858 | 58.58% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7007 | 70.07% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 | 98.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.39% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.04% | 93.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.00% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.90% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.35% | 91.81% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.65% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.48% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.32% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.75% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.74% | 96.61% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.27% | 99.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.91% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.95% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.84% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.68% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.01% | 97.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.73% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.54% | 92.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.54% | 95.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.65% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11381814 |
| LOTUS | LTS0169391 |
| wikiData | Q104251884 |