(1R,4S,5R,8S,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
| Internal ID | 8130ac24-c589-44a8-8364-f8a34556be23 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,4S,5R,8S,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4=C5CC6(CCC5(CCC43C)C(=O)O6)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@]3(CC[C@@]4(C(=C3C1)CC[C@H]5[C@]4(CC[C@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C)C(=O)O2 |
| InChI | InChI=1S/C29H44O3/c1-24(2)20-9-12-28(6)21(26(20,4)11-10-22(24)30)8-7-18-19-17-25(3)13-15-29(19,23(31)32-25)16-14-27(18,28)5/h20-22,30H,7-17H2,1-6H3/t20-,21-,22+,25+,26+,27-,28-,29+/m1/s1 |
| InChI Key | SVXQNFUGNPYYCZ-XUGZHDCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,8S,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one](https://plantaedb.com/storage/docs/compounds/2023/11/5aa46100-86fd-11ee-9837-d5b3774dcfc1.jpg "2D Structure of (1R,4S,5R,8S,10S,13R,14R,20S)-10-hydroxy-4,5,9,9,13,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-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 | 93.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.89% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.77% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.69% | 90.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.58% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.15% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.33% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
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.
| Guaiacum officinale |
| PubChem | 162989024 |
| LOTUS | LTS0107954 |
| wikiData | Q105262518 |