(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
| Internal ID | 0be32ce3-5186-41a5-b2c8-796f84d1540b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H64O13/c1-19-26(44)28(46)29(47)32(51-19)53-30-27(45)21(43)18-50-33(30)52-24-10-11-36(4)22(35(24,2)3)9-12-37(5)23(36)17-20(42)25-31-40(8,49)39(7)14-16-41(31,34(48)54-39)15-13-38(25,37)6/h19-24,26-30,32-33,42-47,49H,9-18H2,1-8H3/t19-,20+,21-,22-,23+,24-,26-,27-,28+,29+,30+,32-,33-,36-,37+,38+,39-,40-,41+/m0/s1 |
| InChI Key | SJXTZRXLMREHNE-FRYXVPRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H64O13 |
| Molecular Weight | 764.90 g/mol |
| Exact Mass | 764.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.30 |
| DTXSID001349962 |
| 864234-34-4 |
![2D Structure of (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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/e60f6260-8722-11ee-8530-638631b18464.jpg "2D Structure of (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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 | 97.36% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.85% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.87% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.05% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.12% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.25% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.33% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.22% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.18% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.28% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.02% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.03% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.00% | 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.
| Ilex kaushue |
| PubChem | 21593977 |
| LOTUS | LTS0137812 |
| wikiData | Q105254628 |