(2S,3R,6S,8R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one
| Internal ID | 48549716-d0e4-49ac-b962-ab9a0938e09b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (2S,3R,6S,8R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one |
| SMILES (Canonical) | CC1(C=C2C(CC3=CC4=C(C=C32)NC5=C4CC6C5(C7(CCC8C(=CC(=O)C(O8)C(C)(C)O)C7(CC6)O)C)C)C(O1)(C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=C(N5)C=C7C(=C6)C[C@@H]8C7=CC(OC8(C)C)(C)C)C)O |
| InChI | InChI=1S/C37H47NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h13,16-18,20,25,29,31,38,40-41H,9-12,14-15H2,1-8H3/t20-,25+,29-,31-,35+,36+,37+/m0/s1 |
| InChI Key | JNCCSFRDVVNJKT-NOSXZLIXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H47NO5 |
| Molecular Weight | 585.80 g/mol |
| Exact Mass | 585.34542360 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,6S,8R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/9c84c090-8728-11ee-ac99-3d1306f4303d.jpg "2D Structure of (2S,3R,6S,8R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-one")
| 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 | 98.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.88% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.07% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.96% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.46% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.23% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.60% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.67% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.87% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.80% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.97% | 97.05% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.25% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.54% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.11% | 95.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.50% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.27% | 96.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.99% | 90.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.93% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.13% | 93.40% |
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.
| There are no matching plants. |
| PubChem | 163185522 |
| LOTUS | LTS0221533 |
| wikiData | Q105131811 |