(1S,3R,7S,10R,13S,14R,18R,19R)-1-hydroxy-18-[1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one
| Internal ID | ea8a24b0-7da8-45f4-89d3-17a26a827e68 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1S,3R,7S,10R,13S,14R,18R,19R)-1-hydroxy-18-[1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one |
| SMILES (Canonical) | CC1=CC(OC1=O)C(C(C)C2CC3C4(C2(CCC5(C4CCC6C(OC7C6(C5)OC(=O)C7)(C)C)O)C)O3)O |
| SMILES (Isomeric) | CC1=C[C@H](OC1=O)C(C(C)[C@H]2CC3[C@@]4([C@@]2(CC[C@]5([C@@H]4CC[C@H]6[C@]7(C5)[C@H](CC(=O)O7)OC6(C)C)O)C)O3)O |
| InChI | InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3/t15?,16-,17+,18-,19+,20+,21?,23?,26-,27+,28-,29+/m1/s1 |
| InChI Key | NOPJKUNZSJEAIR-JZDUUGHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O8 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1S,3R,7S,10R,13S,14R,18R,19R)-1-hydroxy-18-[1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f492a010-8590-11ee-8bfb-cbd39747e28f.jpg "2D Structure of (1S,3R,7S,10R,13S,14R,18R,19R)-1-hydroxy-18-[1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.08% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.24% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.68% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.63% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.53% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.26% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.57% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.47% | 96.47% |
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.
| Kadsura coccinea |
| PubChem | 138112700 |
| LOTUS | LTS0123719 |
| wikiData | Q104399890 |