(1S,4R,11S,12S)-11-chloro-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,7-dien-4-ol
| Internal ID | fe59196a-e8e2-43d3-8d69-41135ecad8b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,11S,12S)-11-chloro-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,7-dien-4-ol |
| SMILES (Canonical) | CC(C)C12CCC(O1)(C(CCC(=CCCC(C=C2)(C)O)CO)Cl)C |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@](O1)([C@H](CCC(=CCC[C@@](C=C2)(C)O)CO)Cl)C |
| InChI | InChI=1S/C20H33ClO3/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-22)7-8-17(21)19(4,24-20)11-13-20/h6,10,12,15,17,22-23H,5,7-9,11,13-14H2,1-4H3/t17-,18+,19-,20-/m0/s1 |
| InChI Key | OPJKSHMXGJAOQC-YRPNKDGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33ClO3 |
| Molecular Weight | 356.90 g/mol |
| Exact Mass | 356.2118226 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,4R,11S,12S)-11-chloro-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,7-dien-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/592faa40-866d-11ee-851e-1562e96bd9f5.jpg "2D Structure of (1S,4R,11S,12S)-11-chloro-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-2,7-dien-4-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.83% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.44% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.71% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.53% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.60% | 96.61% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.42% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.20% | 89.05% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.17% | 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.
| Alstonia rostrata |
| Alstonia scholaris |
| Alstonia spatulata |
| PubChem | 163051549 |
| LOTUS | LTS0151337 |
| wikiData | Q105300066 |