(13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulfanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate
| Internal ID | e89e2880-480d-46cb-b455-c48ac66a3109 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulfanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate |
| SMILES (Canonical) | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)SC)C)OC)OC(=O)N)C)C)O)OC |
| SMILES (Isomeric) | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)SC)C)OC)OC(=O)N)C)C)O)OC |
| InChI | InChI=1S/C30H42N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h9-11,14-15,17,20-21,23,26,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36) |
| InChI Key | XGLOPHLGVPTCBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O9S |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.26110210 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulfanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/95c953e0-8123-11ee-a891-17808a5df2ae.jpg "2D Structure of (13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulfanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8551 | 85.51% |
| Caco-2 | - | 0.7773 | 77.73% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4761 | 47.61% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9764 | 97.64% |
| P-glycoprotein inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein substrate | + | 0.8815 | 88.15% |
| CYP3A4 substrate | + | 0.7045 | 70.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9004 | 90.04% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.7235 | 72.35% |
| CYP2D6 inhibition | - | 0.8858 | 88.58% |
| CYP1A2 inhibition | - | 0.7509 | 75.09% |
| CYP2C8 inhibition | + | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.8965 | 89.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5369 | 53.69% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7336 | 73.36% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.7025 | 70.25% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | + | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.8406 | 84.06% |
| Aromatase binding | + | 0.6350 | 63.50% |
| PPAR gamma | + | 0.7283 | 72.83% |
| Honey bee toxicity | - | 0.5882 | 58.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8920 | 89.20% |
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 | 98.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.18% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.04% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.16% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.77% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.53% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.68% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.48% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.46% | 97.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.27% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.23% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76031142 |
| LOTUS | LTS0267574 |
| wikiData | Q104200962 |