[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-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 | 4decd0c8-2e3f-49b8-904b-8567f3a15a71 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-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) | CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)C#N)COC(=O)C8(CS5=O)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
| SMILES (Isomeric) | CC1=CC2=C([C@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)C#N)COC(=O)[C@@]8(CS5=O)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
| InChI | InChI=1S/C40H42N4O11S/c1-17-9-21-10-23-24(13-41)44-25-14-52-39(48)40(22-12-27(50-5)26(46)11-20(22)7-8-42-40)15-56(49)38(32(44)31(43(23)4)28(21)33(47)34(17)51-6)30-29(25)37-36(53-16-54-37)18(2)35(30)55-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31-,32+,38+,40+,56?/m0/s1 |
| InChI Key | RRCYSJADSSZEAZ-GEFZJANUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H42N4O11S |
| Molecular Weight | 786.80 g/mol |
| Exact Mass | 786.25707934 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 2.30 |
| RefChem:920826 |
| ((1R,2R,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro(17,19,28-trioxa-24lambda4-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 |
| 442851-31-2 |
| CHEMBL451892 |
![2D Structure of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-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/2023/11/88ed8460-85a8-11ee-b6da-5bef4e4a3606.jpg "2D Structure of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-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 | 99.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.72% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.53% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.28% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.74% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.53% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.61% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.12% | 98.75% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.11% | 95.34% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.27% | 89.62% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.62% | 95.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.54% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.09% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.05% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.87% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.04% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.73% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.01% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.34% | 91.03% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.88% | 85.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.73% | 96.39% |
| CHEMBL204 | P00734 | Thrombin | 83.60% | 96.01% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.28% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.71% | 91.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
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.
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| PubChem | 44575987 |
| LOTUS | LTS0095650 |
| wikiData | Q105243959 |