4,7-Dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
| Internal ID | 21ec875a-5ed1-4203-a5e3-3fe18954f7eb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| SMILES (Canonical) | CC1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)C |
| SMILES (Isomeric) | CC1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)C |
| InChI | InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28) |
| InChI Key | CRISVSOALHAQCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N6O4S2 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.11439555 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 4,7-Dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/17bde9b0-8579-11ee-a207-b7af9014b627.jpg "2D Structure of 4,7-Dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione")
| 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 | 93.45% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.31% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.55% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.89% | 94.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.41% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.61% | 88.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.86% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.35% | 90.08% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.14% | 97.53% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.54% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.50% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.28% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.55% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.97% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.51% | 95.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.86% | 85.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.72% | 83.10% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.70% | 95.92% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.09% | 96.39% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.86% | 95.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.57% | 93.65% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.48% | 96.77% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.68% | 80.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.52% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.07% | 98.05% |
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.
| Baphia nitida |
| PubChem | 3594871 |
| LOTUS | LTS0215256 |
| wikiData | Q105253787 |