(1R,2S,5S,8R,9R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one
| Internal ID | 841928e3-769c-4f1a-af91-3d8c80e00436 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,2S,5S,8R,9R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one |
| SMILES (Canonical) | CC1(CC=C2C1CC3C45C(C2(O3)C)CCC(C4O)C(=C)C5=O)C |
| SMILES (Isomeric) | C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@H](O1)CC5C2=CCC5(C)C)C(=O)C4=C)O |
| InChI | InChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13?,14-,15+,17+,19-,20-/m0/s1 |
| InChI Key | CYJRXJPSWBHVJE-FIKLVZOVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2da96680-856c-11ee-83e7-f3bcf4c172f1.jpg "2D Structure of (1R,2S,5S,8R,9R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-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 | 98.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.65% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.52% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.96% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.57% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.24% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.57% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 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 kongensis |
| PubChem | 102165106 |
| LOTUS | LTS0077059 |
| wikiData | Q104972371 |