(1S,4R,12R,16S)-9-[(5R,9R,16R)-14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-9-yl]-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-18-one
| Internal ID | 1d5b383c-211d-4d04-af34-0ca9ff8783fd |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | (1S,4R,12R,16S)-9-[(5R,9R,16R)-14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-9-yl]-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H40N4O7/c1-37-16-13-33(20-6-4-7-23(41)28(20)40-26(42)9-8-25(37)35(33,40)45)22-18-21-29(30(44)31(22)46-3)38(2)24-10-12-32-11-5-15-39-17-14-34(21,24)36(32,39)47-27(43)19-32/h4,6-7,10,12,18,24-25,41,44-45H,5,8-9,11,13-17,19H2,1-3H3/t24-,25-,32-,33-,34-,35+,36+/m1/s1 |
| InChI Key | QSQOMVAEIKPRDK-KVVQIGIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H40N4O7 |
| Molecular Weight | 640.70 g/mol |
| Exact Mass | 640.28969963 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1S,4R,12R,16S)-9-[(5R,9R,16R)-14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-9-yl]-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/ad6d6300-882d-11ee-907e-519bb94f7cf7.jpg "2D Structure of (1S,4R,12R,16S)-9-[(5R,9R,16R)-14,16-dihydroxy-6-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-9-yl]-7-hydroxy-8-methoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-18-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.42% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.38% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.44% | 85.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.84% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.21% | 86.33% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 92.79% | 91.96% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.33% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.28% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.08% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.43% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.79% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.27% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.26% | 99.15% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.77% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.53% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.02% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.54% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.22% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.58% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.14% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.79% | 96.38% |
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 | 163023489 |
| LOTUS | LTS0079737 |
| wikiData | Q105227227 |