(4R,7S,13S)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
| Internal ID | 8d5c18e8-2066-40df-b57c-33962517cd2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4R,7S,13S)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
| SMILES (Canonical) | CC1=CCCC(C=CC(CCC2=CC(C1)OC2=O)(C(C)C)O)(C)OC |
| SMILES (Isomeric) | CC1=CCC[C@](C=C[C@@](CCC2=C[C@H](C1)OC2=O)(C(C)C)O)(C)OC |
| InChI | InChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/t18-,20-,21-/m0/s1 |
| InChI Key | SNVXMOVBQLWNPN-JBACZVJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (4R,7S,13S)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/2bda9fb0-8629-11ee-85b7-37144193aa0a.jpg "2D Structure of (4R,7S,13S)-4-hydroxy-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.94% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.33% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.17% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.09% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.83% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.48% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
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.
| Croton gratissimus |
| PubChem | 163051200 |
| LOTUS | LTS0097072 |
| wikiData | Q105256713 |