(1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
| Internal ID | d9bcf5f0-9173-4cfa-9953-88a27218ab24 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-13,19-22,33-34,39,41-42H,1-4H3/t13-,19-,20-,21+,22+,27+,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | YMYVOCNKQGGHNP-KLHWBDNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30N6O8S4 |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.10079663 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d3ed8a10-8672-11ee-85c6-19ff5da62899.jpg "2D Structure of (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14-[(1S)-1-hydroxyethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-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 | 98.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.08% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.08% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.04% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.16% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.05% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.92% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.67% | 90.17% |
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 | 162884936 |
| LOTUS | LTS0085867 |
| wikiData | Q105350814 |