10-Demethylcephaeline
Internal ID | f659b284-4011-4c86-a081-dd4b45bc1e6f |
Taxonomy | Alkaloids and derivatives > Emetine alkaloids |
IUPAC Name | (2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol |
SMILES (Canonical) | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)O)OC |
SMILES (Isomeric) | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)O)OC |
InChI | InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1 |
InChI Key | QBNRQKFLWJOWBD-IKPGRFEGSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C27H36N2O4 |
Molecular Weight | 452.60 g/mol |
Exact Mass | 452.26750763 g/mol |
Topological Polar Surface Area (TPSA) | 74.20 Ų |
XlogP | 4.10 |
29700-91-2 |
(2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol |
7',10-dimethoxyemetan-6',11-diol |
(-)-10-Demethylcephaeline |
Emetan-6',11-diol, 7',10-dimethoxy- |
DTXSID40952150 |
2H-Benzo(a)quinolizin-10-ol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-methoxy-2-(((1R)-1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-1-isoquinolinyl)methyl)-, (2S,3R,11bS)- |
![2D Structure of 10-Demethylcephaeline 2D Structure of 10-Demethylcephaeline](https://plantaedb.com/storage/docs/compounds/2023/11/10-demethylcephaeline.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.33% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.19% | 92.94% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.01% | 93.99% |
CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.79% | 97.21% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.31% | 89.62% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.00% | 91.03% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.47% | 82.38% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.20% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.36% | 99.17% |
CHEMBL228 | P31645 | Serotonin transporter | 84.28% | 95.51% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.42% | 90.24% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.03% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 82.23% | 95.62% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.18% | 88.48% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.64% | 96.95% |
CHEMBL2535 | P11166 | Glucose transporter | 80.54% | 98.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.33% | 96.25% |
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.
Alangium longiflorum |
Carapichea ipecacuanha |
PubChem | 185699 |
LOTUS | LTS0106263 |
wikiData | Q82930670 |