3,4,9-Trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one
| Internal ID | 32b66f0d-e1d1-4dbc-a1b7-34a7e0594fa8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O |
| InChI | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3 |
| InChI Key | UXVPWKDITRJELA-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.40 |
| SCHEMBL12574307 |
| 6,11,12-Trihydroxy-8,11,13-abietatrien-20,7-olide |
| 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one |
![2D Structure of 3,4,9-Trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1d790f0-82e6-11ee-853b-3db483519c17.jpg "2D Structure of 3,4,9-Trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.13% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.55% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.18% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.32% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.26% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.91% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.89% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.85% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.30% | 100.00% |
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.
| Plectranthus barbatus |
| Rosmarinus officinalis |
| Salvia canariensis |
| Salvia columbariae |
| Salvia mellifera |
| Salvia officinalis |
| Salvia willeana |
| PubChem | 11996616 |
| LOTUS | LTS0103388 |
| wikiData | Q104199052 |