1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
| Internal ID | ff2df90b-be3a-421f-95d0-230c421a81d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone |
| SMILES (Canonical) | CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O |
| SMILES (Isomeric) | CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O |
| InChI | InChI=1S/C25H41NO2/c1-15(27)20-16(28)13-23(5)18-8-7-17-21(2,3)19(26-6)9-10-24(17)14-25(18,24)12-11-22(20,23)4/h16-20,26,28H,7-14H2,1-6H3/t16-,17+,18+,19+,20+,22-,23+,24-,25+/m1/s1 |
| InChI Key | ATAITAIVBBHZKI-VXQLOYKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H41NO2 |
| Molecular Weight | 387.60 g/mol |
| Exact Mass | 387.313729551 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/0258d2d0-855c-11ee-b51c-7f7aa14ec7bf.jpg "2D Structure of 1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone")
| 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 | 94.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.83% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.98% | 94.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.87% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.85% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.83% | 89.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.64% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.51% | 91.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.44% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.39% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.12% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.94% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.78% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.81% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 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.
| Buxus hildebrandtii |
| PubChem | 12312847 |
| LOTUS | LTS0073358 |
| wikiData | Q104396521 |