(1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one
| Internal ID | 6ce5cc13-0c28-4e63-a7c7-3e9dc0706988 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | (1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one |
| SMILES (Canonical) | CC1C(C2=C3C14OCC5(C3C(C=C(C2=O)C)C(CC5)C(=C)C)OO4)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](C2=C3[C@]14OC[C@@]5([C@H]3[C@@H](C=C(C2=O)C)[C@@H](CC5)C(=C)C)OO4)O |
| InChI | InChI=1S/C20H24O5/c1-9(2)12-5-6-19-8-23-20(25-24-19)11(4)18(22)14-16(20)15(19)13(12)7-10(3)17(14)21/h7,11-13,15,18,22H,1,5-6,8H2,2-4H3/t11-,12+,13+,15+,18-,19+,20+/m1/s1 |
| InChI Key | AINNPETUGJFTND-CKQJUXFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/8baaa480-83bc-11ee-97f6-bf4de2e98173.jpg "2D Structure of (1S,4R,7R,8S,13R,14R,16S)-13-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-2,3,18-trioxapentacyclo[6.6.2.21,4.04,16.012,15]octadeca-9,12(15)-dien-11-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.29% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.74% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.82% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.71% | 94.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.49% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
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.
| Jatropha grossidentata |
| PubChem | 162897392 |
| LOTUS | LTS0133666 |
| wikiData | Q104912859 |