(1S,2R,3R,5R,6E,7S,8R,9S,10S)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid
| Internal ID | ee45a8bc-db91-488b-a987-9135a90a29ca |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (1S,2R,3R,5R,6E,7S,8R,9S,10S)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid |
| SMILES (Canonical) | CC=C1C2C(C(C34C(C2(C(OC1O)O)C(=O)O)(CCN3C)C5=CC=CC=C5N4C)O)C(C)C |
| SMILES (Isomeric) | C/C=C/1\[C@@H]2[C@H]([C@@H]([C@@]34[C@@]([C@]2([C@@H](O[C@H]1O)O)C(=O)O)(CCN3C)C5=CC=CC=C5N4C)O)C(C)C |
| InChI | InChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6+/t17-,18-,19+,20-,22-,23+,24+,25-/m1/s1 |
| InChI Key | GPRMSUZJBFIWBD-IUUUDFOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34N2O6 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.24168681 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,5R,6E,7S,8R,9S,10S)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0b99fb80-85e2-11ee-ad94-4d24f12f07b1.jpg "2D Structure of (1S,2R,3R,5R,6E,7S,8R,9S,10S)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12,14,16-triene-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.47% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.07% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 84.60% | 82.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.72% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
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.
| Hunteria umbellata |
| PubChem | 163186253 |
| LOTUS | LTS0137239 |
| wikiData | Q105015083 |