(1S,4E,7S,10R,12E,14R,15S,17R,18S,19S,20S)-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 | a0807ba6-df48-4a92-b81d-be00689e4efe |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4E,7S,10R,12E,14R,15S,17R,18S,19S,20S)-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) | CC1CCC(CC=CC(=O)OC23C(C=CC1)C4C(O4)(C(C2C(NC3=O)CC5=CC=CC=C5)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](C/C=C/C(=O)O[C@]23[C@H](/C=C/C1)[C@H]4[C@](O4)([C@H]([C@H]2[C@@H](NC3=O)CC5=CC=CC=C5)C)C)O |
| 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)/b13-7+,14-8+/t18-,19-,21+,22+,23-,25-,26-,28+,29+/m0/s1 |
| InChI Key | MDJGLFFJLUGHOF-IVWOILTBSA-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 |
| There are no found synonyms. |
![2D Structure of (1S,4E,7S,10R,12E,14R,15S,17R,18S,19S,20S)-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/2023/11/486f8630-8251-11ee-be05-adccdb28757a.jpg "2D Structure of (1S,4E,7S,10R,12E,14R,15S,17R,18S,19S,20S)-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 (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163186717 |
| LOTUS | LTS0095673 |
| wikiData | Q105161789 |