(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
Internal ID | 5d72d9fc-aeef-4d5a-81fc-dc8c9904956e |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one |
SMILES (Canonical) | COC1=C(C=C2C3CC4C(C(OC=C4C(=O)N3CCC2=C1)OC5C(C(C(C(O5)CO)O)O)O)C=C)O |
SMILES (Isomeric) | COC1=C(C=C2[C@H]3C[C@H]4[C@@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O)C=C)O |
InChI | InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14-,16+,19+,20-,21+,22+,24-,25-/m0/s1 |
InChI Key | BCYNGTTVQNJTCV-VTVJOVKQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H31NO10 |
Molecular Weight | 505.50 g/mol |
Exact Mass | 505.19479619 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
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 | 98.86% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.20% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.76% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.98% | 86.92% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.98% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.93% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.27% | 92.94% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.61% | 90.71% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.70% | 89.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.55% | 90.24% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.43% | 95.83% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.92% | 97.05% |
CHEMBL3820 | P35557 | Hexokinase type IV | 81.88% | 91.96% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.87% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.57% | 91.03% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 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.
Alangium grisolleoides |
Alangium longiflorum |
PubChem | 162920619 |
LOTUS | LTS0145741 |
wikiData | Q104923714 |