4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one
| Internal ID | 1fd313bb-058b-4e42-9af2-d7b70bc60737 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 4-hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O7/c1-2-3-4-5-6-14-16-11-12-18-15(8-7-13(23)19(18)25)29-22(26)17(24)9-10-21(27-14,28-16)20(12)22/h12-14,16-17,20,23-24,26H,2-11H2,1H3 |
| InChI Key | KBMYUOJGZWMLOK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hexyl-91015-trihydroxy-51119-trioxapentacyclo871136061801217nonadec-1217-en-16-one.jpg "2D Structure of 4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.7063 | 70.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4918 | 49.18% |
| P-glycoprotein inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein substrate | - | 0.5130 | 51.30% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.6004 | 60.04% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.7147 | 71.47% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.7500 | 75.00% |
| CYP2C8 inhibition | + | 0.5142 | 51.42% |
| CYP inhibitory promiscuity | - | 0.9218 | 92.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4646 | 46.46% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | + | 0.5468 | 54.68% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6106 | 61.06% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5975 | 59.75% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4939 | 49.39% |
| Acute Oral Toxicity (c) | II | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | + | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.8085 | 80.85% |
| Aromatase binding | + | 0.7152 | 71.52% |
| PPAR gamma | + | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7491 | 74.91% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.43% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 95.70% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.60% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.79% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.14% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.20% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.08% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.07% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.00% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.08% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.25% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.91% | 91.24% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.76% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.94% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.36% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.24% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.17% | 97.29% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.48% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043006 |
| LOTUS | LTS0097541 |
| wikiData | Q104170117 |