9-Hydroxy-11-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione
| Internal ID | 7f4a78c2-608f-4095-b736-5c97ef43fb42 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 9-hydroxy-11-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29N3O7S/c1-14-7-8-19-22(29)24-9-5-3-4-6-16(31-2)10-15(27)11-20-25-17(12-32-20)21(28)26-18(13-34-19)23(30)33-14/h3-6,8,12,14-16,18,27H,7,9-11,13H2,1-2H3,(H,24,29)(H,26,28) |
| InChI Key | ISWHXHZOHSNHEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29N3O7S |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.17262145 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-11-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/f2aaa4b0-8175-11ee-b1cb-970d1e709edc.jpg "2D Structure of 9-Hydroxy-11-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.8005 | 80.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3910 | 39.10% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7369 | 73.69% |
| P-glycoprotein substrate | + | 0.7073 | 70.73% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 0.8122 | 81.22% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.7359 | 73.59% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.7411 | 74.11% |
| CYP2C8 inhibition | + | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5483 | 54.83% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8065 | 80.65% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6568 | 65.68% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5760 | 57.60% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.6735 | 67.35% |
| Androgen receptor binding | + | 0.6868 | 68.68% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | - | 0.5092 | 50.92% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.6361 | 63.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3840 | 38.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.69% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.07% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.61% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.65% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.32% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
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 | 76156968 |
| LOTUS | LTS0253072 |
| wikiData | Q105342426 |