(1R,2R,4R,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-one
| Internal ID | 75f1143e-3e2d-4e2a-9a38-3835065b275e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2R,4R,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2=CCC3(C4CCC5C(OC(=O)C=CC56C(C4(CC3C2=C)O)O6)(C)C)C |
| SMILES (Isomeric) | CC1=CC[C@@H](OC1=O)[C@H](C)C2=CC[C@]3([C@@H]4CC[C@@H]5[C@]6(C=CC(=O)OC5(C)C)[C@@H]([C@]4(C[C@H]3C2=C)O)O6)C |
| InChI | InChI=1S/C30H38O6/c1-16-7-8-21(34-25(16)32)18(3)19-11-13-28(6)20(17(19)2)15-29(33)23(28)10-9-22-27(4,5)35-24(31)12-14-30(22)26(29)36-30/h7,11-12,14,18,20-23,26,33H,2,8-10,13,15H2,1,3-6H3/t18-,20+,21-,22+,23+,26-,28-,29-,30-/m1/s1 |
| InChI Key | GQHIKDRJYUFCEK-ORSHROKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O6 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f38c1a40-8761-11ee-8824-91cfcbe8808f.jpg "2D Structure of (1R,2R,4R,10S,13S,14R,19R)-1-hydroxy-9,9,14-trimethyl-18-methylidene-17-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icosa-5,16-dien-7-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 | 96.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.30% | 92.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.33% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.74% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.50% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.25% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.26% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.16% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.87% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.31% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.54% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.32% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.96% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.32% | 96.00% |
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.
| Kadsura longepedunculata |
| Peperomia blanda |
| Triticum aestivum |
| PubChem | 162852220 |
| LOTUS | LTS0192043 |
| wikiData | Q105262262 |