Insuetolide B
| Internal ID | e40e5204-f69a-4825-bc10-dd334a3bc635 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,4R,10S,11S,13R,15S,16R,17S)-16-hydroxy-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/C25H32O7/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,32-24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25?/m0/s1 |
| InChI Key | QXZNFWAPDOLGEF-ODLCCJFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,4R,10S,11S,13R,15S,16R,17S)-16-hydroxy-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 |
| (1S,4R,10S,11S,13R,15S,16R,17S)-16-hydroxy-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 |
| (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-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 |
| (1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-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 |
| RefChem:148395 |
| CHEBI:214803 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | + | 0.5063 | 50.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8588 | 85.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.8449 | 84.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5114 | 51.14% |
| BSEP inhibitior | + | 0.7360 | 73.60% |
| P-glycoprotein inhibitior | - | 0.4632 | 46.32% |
| P-glycoprotein substrate | - | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.8555 | 85.55% |
| CYP2C19 inhibition | - | 0.8858 | 88.58% |
| CYP2D6 inhibition | - | 0.9629 | 96.29% |
| CYP1A2 inhibition | - | 0.8467 | 84.67% |
| CYP2C8 inhibition | + | 0.4514 | 45.14% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | - | 0.5999 | 59.99% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4710 | 47.10% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.4821 | 48.21% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | + | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | + | 0.8221 | 82.21% |
| Aromatase binding | + | 0.8236 | 82.36% |
| PPAR gamma | + | 0.5538 | 55.38% |
| Honey bee toxicity | - | 0.8556 | 85.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 98.19% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.08% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.99% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.30% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.84% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.76% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.07% | 96.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.99% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.85% | 93.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.13% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.09% | 96.43% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.34% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.97% | 96.09% |
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 | 139588493 |
| LOTUS | LTS0066975 |
| wikiData | Q105229983 |