20-Benzyl-7-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 | 69a1267b-c210-4b33-b8d3-c1873735086f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 20-benzyl-7-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/c1-18-9-7-13-22-26-28(3,35-26)19(2)25-23(17-20-10-5-4-6-11-20)30-27(33)29(22,25)34-24(32)14-8-12-21(31)16-15-18/h4-8,10-11,13-14,18-19,21-23,25-26,31H,9,12,15-17H2,1-3H3,(H,30,33) |
| InChI Key | MDJGLFFJLUGHOF-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.50 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 20-Benzyl-7-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/2023/11/88785550-85e8-11ee-ab28-93c8de0595e7.jpg "2D Structure of 20-Benzyl-7-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 | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.7117 | 71.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4261 | 42.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | + | 0.6901 | 69.01% |
| P-glycoprotein substrate | + | 0.7042 | 70.42% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.6045 | 60.45% |
| CYP2C9 inhibition | - | 0.8516 | 85.16% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.6253 | 62.53% |
| CYP inhibitory promiscuity | - | 0.7534 | 75.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4511 | 45.11% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8779 | 87.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.7166 | 71.66% |
| Androgen receptor binding | + | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.5362 | 53.62% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | + | 0.6754 | 67.54% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.7289 | 72.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9261 | 92.61% |
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 | 98.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.85% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.98% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.85% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.79% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.43% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.95% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.00% | 96.25% |
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 | 73797054 |
| LOTUS | LTS0104470 |
| wikiData | Q104171577 |