(1R,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione
| Internal ID | 488f6b79-39b9-478e-a369-7d0189f53409 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO5/c1-18-9-7-13-21(31)15-16-24(32)34-29-22(14-8-10-18)26-28(3,35-26)19(2)25(29)23(30-27(29)33)17-20-11-5-4-6-12-20/h4-6,8,11-12,14-16,18-19,21-23,25-26,31H,7,9-10,13,17H2,1-3H3,(H,30,33)/b14-8+,16-15+/t18-,19+,21-,22+,23+,25+,26+,28-,29+/m1/s1 |
| InChI Key | CXWYFIYZAZBQGQ-IJPOJKHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H37NO5 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/94c669a0-8065-11ee-930c-6b3ebf794fef.jpg "2D Structure of (1R,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.7627 | 76.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5076 | 50.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7975 | 79.75% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9297 | 92.97% |
| P-glycoprotein inhibitior | + | 0.6395 | 63.95% |
| P-glycoprotein substrate | + | 0.6756 | 67.56% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.5182 | 51.82% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.7887 | 78.87% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8761 | 87.61% |
| CYP2C8 inhibition | + | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.6942 | 69.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4507 | 45.07% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9707 | 97.07% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7924 | 79.24% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6387 | 63.87% |
| Acute Oral Toxicity (c) | III | 0.3405 | 34.05% |
| Estrogen receptor binding | + | 0.7016 | 70.16% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7748 | 77.48% |
| Aromatase binding | + | 0.6435 | 64.35% |
| PPAR gamma | + | 0.7281 | 72.81% |
| Honey bee toxicity | - | 0.7215 | 72.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 99.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.16% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.43% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.11% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.17% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.81% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163059054 |
| LOTUS | LTS0061845 |
| wikiData | Q104972172 |