3-(3,15-Dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl)-1-(3,3-dimethyloxiran-2-yl)but-2-en-1-one
| Internal ID | 759d9ee3-8b37-4ae4-a696-1d3cf525424b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-(3,15-dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl)-1-(3,3-dimethyloxiran-2-yl)but-2-en-1-one |
| SMILES (Canonical) | CC(=CC(=O)C1C(O1)(C)C)C2CCC3(C2CC(C4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)O)C |
| SMILES (Isomeric) | CC(=CC(=O)C1C(O1)(C)C)C2CCC3(C2CC(C4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)O)C |
| InChI | InChI=1S/C30H46O5/c1-17(14-21(32)24-26(4,5)35-24)18-8-10-27(6)19(18)15-20(31)23-28(27,7)11-9-22-25(2,3)30(33)13-12-29(22,23)16-34-30/h14,18-20,22-24,31,33H,8-13,15-16H2,1-7H3 |
| InChI Key | DNEQSUWGQYPGFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 3-(3,15-Dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl)-1-(3,3-dimethyloxiran-2-yl)but-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c690a4b0-8702-11ee-bb20-63afd57cab94.jpg "2D Structure of 3-(3,15-Dihydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl)-1-(3,3-dimethyloxiran-2-yl)but-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.82% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.81% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.73% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.35% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.61% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.89% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.83% | 97.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.45% | 98.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.94% | 82.69% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.47% | 97.47% |
| CHEMBL268 | P43235 | Cathepsin K | 82.43% | 96.85% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.69% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.37% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.13% | 91.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.62% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.53% | 95.38% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 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.
| Varronia curassavica |
| Varronia multispicata |
| PubChem | 73808261 |
| LOTUS | LTS0054117 |
| wikiData | Q105130814 |