(12R,14S,15R,16S)-15-ethenyl-5-hydroxy-11-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8(21),18-pentaen-20-one
| Internal ID | 59701839-b6cd-4351-b4d4-35b49370481d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (12R,14S,15R,16S)-15-ethenyl-5-hydroxy-11-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8(21),18-pentaen-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32N2O9/c1-3-13-15-9-19-21-14(6-7-28(19)2)16-8-12(31)4-5-18(16)29(21)25(35)17(15)11-36-26(13)38-27-24(34)23(33)22(32)20(10-30)37-27/h3-5,8,11,13,15,19-20,22-24,26-27,30-34H,1,6-7,9-10H2,2H3/t13-,15+,19-,20-,22-,23+,24-,26+,27+/m1/s1 |
| InChI Key | LKLHDOVDGQHBEC-BSTHYMAYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32N2O9 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (12R,14S,15R,16S)-15-ethenyl-5-hydroxy-11-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8(21),18-pentaen-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/336f0ca0-85ee-11ee-82ef-27f5a9b04265.jpg "2D Structure of (12R,14S,15R,16S)-15-ethenyl-5-hydroxy-11-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8(21),18-pentaen-20-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.17% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.14% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.05% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.72% | 93.40% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.03% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.96% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.74% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.54% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.14% | 85.00% |
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.
| There are no matching plants. |
| PubChem | 21579189 |
| LOTUS | LTS0073076 |
| wikiData | Q105153110 |