(1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-hydroxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
| Internal ID | 0897250a-2737-4015-bac8-5c1feeda2499 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-hydroxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC3(C2CCC4C3CC(C56CC(=O)OC5OC4O6)O)C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC3[C@@](C1CC[C@H]4[C@H]2C[C@H]([C@@]56CC(=O)O[C@@H]5O[C@@H]4O6)O)(CCC[C@]3(C)C(=O)O)C |
| InChI | InChI=1S/C25H36O7/c1-22-10-7-16-23(2,8-4-9-24(16,3)20(28)29)15(22)6-5-13-14(22)11-17(26)25-12-18(27)30-21(25)31-19(13)32-25/h13-17,19,21,26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15?,16?,17+,19+,21+,22-,23+,24-,25-/m0/s1 |
| InChI Key | KQRYOIRUDJNENM-IELYUDNRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-hydroxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/56200800-8092-11ee-aa80-292d08aade68.jpg "2D Structure of (1S,2R,4R,5S,9S,13R,17S,18S,20S)-2-hydroxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.6614 | 66.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7057 | 70.57% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.7984 | 79.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.8822 | 88.22% |
| P-glycoprotein inhibitior | - | 0.6030 | 60.30% |
| P-glycoprotein substrate | - | 0.7063 | 70.63% |
| CYP3A4 substrate | + | 0.7059 | 70.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9678 | 96.78% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.5809 | 58.09% |
| CYP inhibitory promiscuity | - | 0.9865 | 98.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.5332 | 53.32% |
| Skin corrosion | - | 0.8656 | 86.56% |
| Ames mutagenesis | - | 0.6107 | 61.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6617 | 66.17% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8330 | 83.30% |
| Acute Oral Toxicity (c) | III | 0.3474 | 34.74% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.8081 | 80.81% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.33% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.85% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.90% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.89% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.33% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.41% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.31% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 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 | 21774758 |
| LOTUS | LTS0228071 |
| wikiData | Q105314260 |