15,23,24-Trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
| Internal ID | bba04522-d032-4147-a4dd-da76c89b4f99 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one |
| SMILES (Canonical) | CC1CCCC=CC2C(C(CC(O2)CC=CC=CC(CC=CC=CC(=O)O1)O)O)O |
| SMILES (Isomeric) | CC1CCCC=CC2C(C(CC(O2)CC=CC=CC(CC=CC=CC(=O)O1)O)O)O |
| InChI | InChI=1S/C24H34O6/c1-18-11-5-2-9-15-22-24(28)21(26)17-20(30-22)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3 |
| InChI Key | CTOADWSMRKKIPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 15,23,24-Trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/152324-trihydroxy-7-methyl-825-dioxabicyclo1931pentacosa-210121618-pentaen-9-one.jpg "2D Structure of 15,23,24-Trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7140 | 71.40% |
| Caco-2 | - | 0.7270 | 72.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6949 | 69.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8063 | 80.63% |
| P-glycoprotein inhibitior | - | 0.5388 | 53.88% |
| P-glycoprotein substrate | - | 0.6309 | 63.09% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.9353 | 93.53% |
| CYP2C9 inhibition | - | 0.9605 | 96.05% |
| CYP2C19 inhibition | - | 0.9265 | 92.65% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.8633 | 86.33% |
| CYP2C8 inhibition | - | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.9932 | 99.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6006 | 60.06% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | + | 0.5157 | 51.57% |
| Skin corrosion | - | 0.7879 | 78.79% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5381 | 53.81% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5414 | 54.14% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | - | 0.5899 | 58.99% |
| Thyroid receptor binding | - | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.4827 | 48.27% |
| PPAR gamma | + | 0.6009 | 60.09% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3930 | 39.30% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.93% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.46% | 89.63% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.38% | 87.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.39% | 86.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.93% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76385916 |
| LOTUS | LTS0116053 |
| wikiData | Q105103232 |