(2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13S,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
| Internal ID | 29b6e0c9-497e-4842-9496-3b0e4ec07043 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13S,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(=C)C2CCC3(C2CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C |
| SMILES (Isomeric) | CC1=CC[C@H](OC1=O)C(=C)[C@@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C |
| InChI | InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21+,22-,23+,24-,27+,28+,29+,30-/m0/s1 |
| InChI Key | GNMZYIRHZHRDGC-IRABMFPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13S,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/a7fe0af0-8652-11ee-a2ae-0d59cc81fb49.jpg "2D Structure of (2S)-2-[1-[(1S,2S,5R,6R,9R,10R,13S,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.42% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.99% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.14% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.82% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.33% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.44% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.96% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.87% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.48% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.97% | 96.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.58% | 94.80% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.23% | 96.39% |
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.
| Brucea javanica |
| PubChem | 162989859 |
| LOTUS | LTS0079626 |
| wikiData | Q105012858 |