3,17-Dihydroxy-5,5-dimethyl-16-methylidene-9,19-dioxahexacyclo[13.2.1.110,13.01,12.04,11.08,11]nonadecan-2-one
| Internal ID | f56ba79d-b04b-4904-b711-2e9c4076d078 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 3,17-dihydroxy-5,5-dimethyl-16-methylidene-9,19-dioxahexacyclo[13.2.1.110,13.01,12.04,11.08,11]nonadecan-2-one |
| SMILES (Canonical) | CC1(CCC2C34C1C(C(=O)C56C3C(CC(C5)C(=C)C6O)OC4O2)O)C |
| SMILES (Isomeric) | CC1(CCC2C34C1C(C(=O)C56C3C(CC(C5)C(=C)C6O)OC4O2)O)C |
| InChI | InChI=1S/C20H26O5/c1-8-9-6-10-13-19(7-9,15(8)22)16(23)12(21)14-18(2,3)5-4-11-20(13,14)17(24-10)25-11/h9-15,17,21-22H,1,4-7H2,2-3H3 |
| InChI Key | TWEWFWCJRZCZMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 3,17-Dihydroxy-5,5-dimethyl-16-methylidene-9,19-dioxahexacyclo[13.2.1.110,13.01,12.04,11.08,11]nonadecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3d26a940-852f-11ee-ac81-f76d9450ef71.jpg "2D Structure of 3,17-Dihydroxy-5,5-dimethyl-16-methylidene-9,19-dioxahexacyclo[13.2.1.110,13.01,12.04,11.08,11]nonadecan-2-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 | 94.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.50% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.05% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.54% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.85% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.22% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.30% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.74% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.60% | 92.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.52% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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.
| Isodon japonicus |
| PubChem | 73074542 |
| LOTUS | LTS0076282 |
| wikiData | Q105265784 |