4-Benzyl-7-(2-hydroxybutyl)-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione
| Internal ID | bc47c4ec-1cf4-4dd7-bef2-b7aa8da27fa8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 4-benzyl-7-(2-hydroxybutyl)-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione |
| SMILES (Canonical) | CCC(CC1C(C=C(C(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)O1)CC3=CC=CC=C3)C(C)C)C)C)O |
| SMILES (Isomeric) | CCC(CC1C(C=C(C(=O)NC(C2=NC(=CS2)C(=O)NC(C(=O)O1)CC3=CC=CC=C3)C(C)C)C)C)O |
| InChI | InChI=1S/C28H37N3O5S/c1-6-20(32)14-23-17(4)12-18(5)25(33)31-24(16(2)3)27-30-22(15-37-27)26(34)29-21(28(35)36-23)13-19-10-8-7-9-11-19/h7-12,15-17,20-21,23-24,32H,6,13-14H2,1-5H3,(H,29,34)(H,31,33) |
| InChI Key | LMWDPSXUGSTACD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37N3O5S |
| Molecular Weight | 527.70 g/mol |
| Exact Mass | 527.24539246 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-Benzyl-7-(2-hydroxybutyl)-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/50d2fb90-81eb-11ee-ad70-0b66836dad8b.jpg "2D Structure of 4-Benzyl-7-(2-hydroxybutyl)-8,10-dimethyl-13-propan-2-yl-6-oxa-15-thia-3,12,17-triazabicyclo[12.2.1]heptadeca-1(16),9,14(17)-triene-2,5,11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.7990 | 79.90% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3746 | 37.46% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9736 | 97.36% |
| P-glycoprotein inhibitior | + | 0.7916 | 79.16% |
| P-glycoprotein substrate | + | 0.6243 | 62.43% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.8131 | 81.31% |
| CYP2C9 inhibition | - | 0.6511 | 65.11% |
| CYP2C19 inhibition | - | 0.6359 | 63.59% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.7534 | 75.34% |
| CYP2C8 inhibition | + | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | - | 0.7841 | 78.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7525 | 75.25% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.5408 | 54.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3596 | 35.96% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.7984 | 79.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8600 | 86.00% |
| Acute Oral Toxicity (c) | III | 0.5434 | 54.34% |
| Estrogen receptor binding | + | 0.7086 | 70.86% |
| Androgen receptor binding | + | 0.6690 | 66.90% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.7584 | 75.84% |
| Aromatase binding | - | 0.4828 | 48.28% |
| PPAR gamma | + | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.05% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.41% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.86% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.14% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.86% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.55% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.72% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.87% | 93.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.34% | 94.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 86.30% | 87.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.54% | 85.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.83% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.22% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
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 | 163042135 |
| LOTUS | LTS0000464 |
| wikiData | Q104171111 |