Insuetolide A
| Internal ID | 730d0752-70ec-4519-b7d9-f4e18372c682 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,4R,10S,11S,13R,15R,17S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25?/m1/s1 |
| InChI Key | WZMMXZUZVLVJHO-ZROKGNKJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:199375 |
| (1S,4R,10S,11S,13R,15R,17S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.5595 | 55.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7987 | 79.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6724 | 67.24% |
| P-glycoprotein inhibitior | + | 0.6252 | 62.52% |
| P-glycoprotein substrate | - | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | - | 0.9022 | 90.22% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8013 | 80.13% |
| CYP2C8 inhibition | - | 0.6061 | 60.61% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.6514 | 65.14% |
| Skin corrosion | - | 0.8684 | 86.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3965 | 39.65% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6635 | 66.35% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.7876 | 78.76% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | + | 0.6846 | 68.46% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.8165 | 81.65% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.52% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.55% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.77% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.63% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.29% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.60% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.47% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.76% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.71% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.68% | 97.14% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.15% | 88.84% |
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 | 139583690 |
| LOTUS | LTS0248039 |
| wikiData | Q75065487 |