(E,3S)-2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol
| Internal ID | b445eea1-2662-4ef8-a234-f4afc54e2357 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (E,3S)-2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol |
| SMILES (Canonical) | CC(=CC1=NC=CC2=C1NC3=CC=CC=C23)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C\C1=NC=CC2=C1NC3=CC=CC=C23)/CC[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C20H24N2O2/c1-13(8-9-18(23)20(2,3)24)12-17-19-15(10-11-21-17)14-6-4-5-7-16(14)22-19/h4-7,10-12,18,22-24H,8-9H2,1-3H3/b13-12+/t18-/m0/s1 |
| InChI Key | KVQPNMBBLKBBEG-HHNLSAEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O2 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 69.10 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (E,3S)-2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e3s-26-dimethyl-7-9h-pyrido34-bindol-1-ylhept-6-ene-23-diol.jpg "2D Structure of (E,3S)-2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.73% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.74% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.31% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.73% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.87% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.12% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.25% | 93.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.13% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.02% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.88% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.15% | 97.23% |
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 | 162919831 |
| LOTUS | LTS0124440 |
| wikiData | Q105146663 |