27,28-epoxy-28-desmethylrifamycin W
| Internal ID | 7bb95a06-b5af-4688-8c93-e5159747a1e3 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7E,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,4,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-10-oxa-24-azatetracyclo[23.3.1.05,28.09,11]nonacosa-1,3,5(28),7,19,21,25-heptaene-6,23,27,29-tetrone |
| SMILES (Canonical) | CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC4C(O4)C(C(C(C(C(C1O)C)O)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/C4C(O4)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)/C)/C |
| InChI | InChI=1S/C34H41NO10/c1-13-9-8-10-14(2)34(44)35-20-12-21(36)23-24(30(41)18(6)31(42)25(23)32(20)43)27(38)15(3)11-22-33(45-22)19(7)29(40)17(5)28(39)16(4)26(13)37/h8-13,16-17,19,22,26,28-29,33,37,39-42H,1-7H3,(H,35,44)/b9-8+,14-10-,15-11+/t13-,16+,17+,19-,22?,26-,28+,29-,33?/m0/s1 |
| InChI Key | MTXOORLVWYTJID-VIDMMWRBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H41NO10 |
| Molecular Weight | 623.70 g/mol |
| Exact Mass | 623.27304650 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.03% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.96% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.53% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.32% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.62% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.06% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.46% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.85% | 94.45% |
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 | 146683151 |
| LOTUS | LTS0129403 |
| wikiData | Q105171952 |