(1S,2R,5S,7R,8S,9R,11R,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione
| Internal ID | 13a8bcaf-36e5-4ab5-96b8-e08f5bc824bf |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,5S,7R,8S,9R,11R,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H41NO6/c1-8-28(4,5)18-9-10-20-21(15-18)33-27(36)30(7)19(16-22(20)34)11-14-31(37)29(30,6)13-12-23-32(31)26(39-32)24(35)25(38-23)17(2)3/h8-10,15,19,23-26,35,37H,1-2,11-14,16H2,3-7H3,(H,33,36)/t19-,23-,24-,25+,26+,29+,30+,31-,32+/m0/s1 |
| InChI Key | VOYIMRFVBGSBTG-MKUYIRKCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H41NO6 |
| Molecular Weight | 535.70 g/mol |
| Exact Mass | 535.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7R,8S,9R,11R,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione](https://plantaedb.com/storage/docs/compounds/2023/11/33366260-8564-11ee-b697-07b97809cd68.jpg "2D Structure of (1S,2R,5S,7R,8S,9R,11R,12S,15S)-8,12-dihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-prop-1-en-2-yl-6,10-dioxa-24-azahexacyclo[13.10.0.02,12.05,11.09,11.018,23]pentacosa-18(23),19,21-triene-17,25-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.03% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.64% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.37% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.89% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.64% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.42% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.33% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.30% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.99% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.50% | 98.59% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.15% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.07% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.06% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.96% | 96.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.66% | 95.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.66% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.72% | 93.40% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.61% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.26% | 91.03% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.21% | 97.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.03% | 91.07% |
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 | 163004241 |
| LOTUS | LTS0218440 |
| wikiData | Q105290537 |