[(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
| Internal ID | df279d2b-ab4b-4198-a93c-dfded672d0e1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21-,22-,28+,29-,35+,36+,38+/m0/s1 |
| InChI Key | UPGCDKVJPIRNTG-CPDPZGSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H41N3O11S |
| Molecular Weight | 747.80 g/mol |
| Exact Mass | 747.24618031 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/24463a90-8712-11ee-b368-ff69efb3ab73.jpg "2D Structure of [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate")
| 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 | 99.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.10% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.09% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.02% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.29% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.82% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.36% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.05% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.81% | 82.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.96% | 95.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.87% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.99% | 92.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.75% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.75% | 96.39% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.30% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.54% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.18% | 91.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.13% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101268583 |
| LOTUS | LTS0049316 |
| wikiData | Q105276776 |