(1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-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-14,18-dimethyl-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 | 05081318-f7aa-4c43-a8f6-46deff1f6822 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-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-14,18-dimethyl-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) | CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O |
| SMILES (Isomeric) | C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O |
| InChI | InChI=1S/C30H28N6O5S4/c1-25-21(38)35-19-27(14-9-5-7-11-16(14)31-19,13-28(35,44-42-25)23(40)33(25)3)29-15-10-6-8-12-17(15)32-20(29)36-22(39)26(2)34(4)24(41)30(36,18(29)37)45-43-26/h5-12,18-20,31-32,37H,13H2,1-4H3/t18-,19+,20+,25-,26-,27-,28-,29+,30-/m0/s1 |
| InChI Key | IMORFARNICQOLW-MTBOUJTPSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C30H28N6O5S4 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.10040271 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-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-14,18-dimethyl-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/2023/11/33b77390-8522-11ee-8054-074e3472bfa4.jpg "2D Structure of (1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-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-14,18-dimethyl-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 | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.63% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.30% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.51% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.24% | 85.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.96% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.64% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.44% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.41% | 96.39% |
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.
| Santalum album |
| Santalum insulare |
| PubChem | 146684982 |
| LOTUS | LTS0087712 |
| wikiData | Q105006969 |