[(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
Internal ID | d5ab6863-087f-4d09-bbeb-9d80367f4376 |
Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
IUPAC Name | [(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol |
SMILES (Canonical) | CC1C(C2CC3C4=C(CC(C2CO1)N3)C5=CC=CC=C5N4C)CO |
SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3)C5=CC=CC=C5N4C)CO |
InChI | InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-18-20-14(8-17(21-18)16(13)10-24-11)12-5-3-4-6-19(12)22(20)2/h3-6,11,13,15-18,21,23H,7-10H2,1-2H3/t11-,13-,15+,16+,17-,18-/m0/s1 |
InChI Key | BXYUQBYZSFOVMX-SOTYOEQRSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C20H26N2O2 |
Molecular Weight | 326.40 g/mol |
Exact Mass | 326.199428076 g/mol |
Topological Polar Surface Area (TPSA) | 46.40 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of [(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol 2D Structure of [(1S,12S,13R,16S,17R,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/e3a452f0-8632-11ee-8cd2-9714b7d6804d.jpg)
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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.33% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.95% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 92.14% | 98.59% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.84% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 89.35% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.70% | 89.44% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.87% | 93.99% |
CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.44% | 90.71% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.60% | 95.83% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.70% | 90.08% |
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.
Alstonia angustifolia |
PubChem | 118715154 |
LOTUS | LTS0092936 |
wikiData | Q104949019 |