9-Hydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),11,13,19-pentaene-3,18,24-trione
| Internal ID | 074d836b-b0f5-4a98-a620-70a0fc082bd6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 9-hydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),11,13,19-pentaene-3,18,24-trione |
| SMILES (Canonical) | CC1CC=C2C(=O)NCC(C=CC=CCC(CC3=NC(=CO3)C(=O)NC(CS2)C(=O)O1)O)OC |
| SMILES (Isomeric) | CC1CC=C2C(=O)NCC(C=CC=CCC(CC3=NC(=CO3)C(=O)NC(CS2)C(=O)O1)O)OC |
| InChI | InChI=1S/C23H29N3O7S/c1-14-8-9-19-22(29)24-11-16(31-2)7-5-3-4-6-15(27)10-20-25-17(12-32-20)21(28)26-18(13-34-19)23(30)33-14/h3-5,7,9,12,14-16,18,27H,6,8,10-11,13H2,1-2H3,(H,24,29)(H,26,28) |
| InChI Key | STLPNGVDKAKPSA-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 | 2.00 |
| 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-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),11,13,19-pentaene-3,18,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d02c2200-8717-11ee-a6e0-63884606111c.jpg "2D Structure of 9-Hydroxy-15-methoxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),11,13,19-pentaene-3,18,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.8236 | 82.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3910 | 39.10% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | + | 0.7389 | 73.89% |
| P-glycoprotein substrate | + | 0.6709 | 67.09% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| 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 | + | 0.5602 | 56.02% |
| 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 | - | 0.9774 | 97.74% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6806 | 68.06% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | + | 0.6862 | 68.62% |
| Thyroid receptor binding | + | 0.5245 | 52.45% |
| Glucocorticoid receptor binding | + | 0.6588 | 65.88% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.6570 | 65.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6937 | 69.37% |
| 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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.47% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.00% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.56% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.59% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.98% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.41% | 97.53% |
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 | 76156967 |
| LOTUS | LTS0195971 |
| wikiData | Q104197636 |