(1S,2S,8R,9S,10R,13S,14S,15S,16S)-10-hydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.12,13.01,25.02,11.04,9.015,20]hexacosa-4,11,20,24-tetraen-23-one
| Internal ID | bdbb396a-4896-4782-9f8b-f7d9f186e606 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,2S,8R,9S,10R,13S,14S,15S,16S)-10-hydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.12,13.01,25.02,11.04,9.015,20]hexacosa-4,11,20,24-tetraen-23-one |
| SMILES (Canonical) | CC1CCCC2=CC34C(=C(C(=O)O3)C)C(C12C)C5C(=C6C4(O5)CC7=CCCC(C7(C6O)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCCC2=C[C@@]34C(=C(C(=O)O3)C)[C@H]([C@]12C)[C@H]5C(=C6[C@@]4(O5)CC7=CCC[C@H]([C@@]7([C@H]6O)C)C)C |
| InChI | InChI=1S/C30H38O4/c1-15-9-7-11-19-13-29-21(18(4)26(32)34-29)23(27(15,19)5)24-17(3)22-25(31)28(6)16(2)10-8-12-20(28)14-30(22,29)33-24/h12-13,15-16,23-25,31H,7-11,14H2,1-6H3/t15-,16+,23-,24+,25-,27+,28-,29-,30-/m0/s1 |
| InChI Key | IMBCDODBZZTARO-YFNDYSSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O4 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,8R,9S,10R,13S,14S,15S,16S)-10-hydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.12,13.01,25.02,11.04,9.015,20]hexacosa-4,11,20,24-tetraen-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/575455e0-85b2-11ee-ae39-c16ca67f62c8.jpg "2D Structure of (1S,2S,8R,9S,10R,13S,14S,15S,16S)-10-hydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.12,13.01,25.02,11.04,9.015,20]hexacosa-4,11,20,24-tetraen-23-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.13% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.99% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.12% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.71% | 83.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.68% | 96.38% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.64% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
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.
| Ligularia virgaurea |
| PubChem | 101443900 |
| LOTUS | LTS0186689 |
| wikiData | Q105115574 |