(1S,8R,9S,12S,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6,13-triene-4,11-dione
| Internal ID | c958d94e-8374-46d6-99df-e7778c0d1635 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,8R,9S,12S,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6,13-triene-4,11-dione |
| SMILES (Canonical) | CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC=CC4(C(=O)O3)C)C)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]([C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CC=C[C@@]4(C(=O)O3)C)C)O |
| InChI | InChI=1S/C19H22O5/c1-9(2)14-12-10(8-11(20)23-14)18(3)6-5-7-19(4)16(18)15(13(12)21)24-17(19)22/h5,7-9,13,15-16,21H,6H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1 |
| InChI Key | AJFRXGRWUZYILU-DZLVSBGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (1S,8R,9S,12S,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6,13-triene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/50749e90-81e4-11ee-abdd-25f71ac3938f.jpg "2D Structure of (1S,8R,9S,12S,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6,13-triene-4,11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.59% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.75% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.05% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.76% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.73% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.59% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.27% | 95.71% |
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.
| Nageia nagi |
| PubChem | 162977560 |
| LOTUS | LTS0259036 |
| wikiData | Q104913157 |