(1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid
| Internal ID | 77844f27-fda5-492f-82b7-4bb4b3b36c74 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid |
| SMILES (Canonical) | CC=C1COC(C2(C1C(C(C34C2(CCN3C)C5=C(N4C)C(=CC=C5)O)O)C(C)C)C(=O)O)O |
| SMILES (Isomeric) | C/C=C\1/CO[C@H]([C@]2([C@H]1[C@H]([C@@H]([C@@]34[C@@]2(CCN3C)C5=C(N4C)C(=CC=C5)O)O)C(C)C)C(=O)O)O |
| InChI | InChI=1S/C25H34N2O6/c1-6-14-12-33-22(32)24(21(30)31)18(14)17(13(2)3)20(29)25-23(24,10-11-26(25)4)15-8-7-9-16(28)19(15)27(25)5/h6-9,13,17-18,20,22,28-29,32H,10-12H2,1-5H3,(H,30,31)/b14-6-/t17-,18-,20+,22-,23+,24+,25-/m1/s1 |
| InChI Key | LNFKALZNQFQNIB-YNUJAXHFSA-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 | -0.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-triene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/74fe0af0-85d2-11ee-8bde-5f1d5cfb8bed.jpg "2D Structure of (1S,2R,3R,6E,7S,8R,9S,10S)-6-ethylidene-3,9,13-trihydroxy-11,20-dimethyl-8-propan-2-yl-4-oxa-11,20-diazapentacyclo[8.7.3.01,10.02,7.012,17]icosa-12(17),13,15-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 | 98.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.86% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.57% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.38% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.61% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.32% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.34% | 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 | 163190978 |
| LOTUS | LTS0135684 |
| wikiData | Q105154312 |