13-Methylspiro[15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5,4'-oxolane]-2',14-dione
| Internal ID | a9f14652-e8d2-4bcb-97c6-c1f09a6a0df6 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 13-methylspiro[15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5,4'-oxolane]-2',14-dione |
| SMILES (Canonical) | CC12CCC3C4CCCC5(C4CCC3(C1)OC2=O)CC(=O)OC5 |
| SMILES (Isomeric) | CC12CCC3C4CCCC5(C4CCC3(C1)OC2=O)CC(=O)OC5 |
| InChI | InChI=1S/C19H26O4/c1-17-7-4-14-12-3-2-6-18(9-15(20)22-11-18)13(12)5-8-19(14,10-17)23-16(17)21/h12-14H,2-11H2,1H3 |
| InChI Key | MSUMEITVNFFPCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Spiro[furan-3(2H),8'(9'H)-[4H-3,5a]methanonaphth[2,1-b]oxepin]-4',5(4H)-dione, decahydro-3'-methyl-, (3R,3'S,5'aS,7'aS,11'aR,11'bS)- |
| DTXSID101102224 |
![2D Structure of 13-Methylspiro[15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5,4'-oxolane]-2',14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1e4144c0-870e-11ee-9947-cfbc5a3ce073.jpg "2D Structure of 13-Methylspiro[15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5,4'-oxolane]-2',14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.8323 | 83.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7624 | 76.24% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9787 | 97.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4630 | 46.30% |
| P-glycoprotein inhibitior | - | 0.7348 | 73.48% |
| P-glycoprotein substrate | - | 0.8030 | 80.30% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8905 | 89.05% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8463 | 84.63% |
| CYP2C8 inhibition | - | 0.6887 | 68.87% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6515 | 65.15% |
| Skin corrosion | - | 0.8399 | 83.99% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6766 | 67.66% |
| skin sensitisation | - | 0.9074 | 90.74% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7607 | 76.07% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | + | 0.6688 | 66.88% |
| Androgen receptor binding | + | 0.7700 | 77.00% |
| Thyroid receptor binding | + | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | + | 0.8946 | 89.46% |
| Aromatase binding | + | 0.7293 | 72.93% |
| PPAR gamma | - | 0.5368 | 53.68% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.25% | 97.25% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.30% | 80.96% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.63% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.37% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.53% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.50% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.95% | 85.30% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.34% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.11% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.30% | 96.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.05% | 88.84% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.73% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.31% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.29% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163149256 |
| LOTUS | LTS0237460 |
| wikiData | Q105171427 |