[(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
| Internal ID | be10a5ee-d3fd-49bc-820c-5d3b5c0b7120 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1C(CC2(CN3C4C2C15C3C6CC7CC5(C6(C4)C(C7=C)O)O)C)OC(=O)C8=CC=CC=C8 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](C[C@]2(CN3[C@@H]4[C@H]2[C@@]15[C@H]3[C@H]6C[C@H]7C[C@@]5([C@]6(C4)[C@@H](C7=C)O)O)C)OC(=O)C8=CC=CC=C8 |
| InChI | InChI=1S/C29H33NO6/c1-14-17-9-18-22-29-21-19(11-27(18,23(14)32)28(29,34)10-17)30(22)13-26(21,3)12-20(24(29)35-15(2)31)36-25(33)16-7-5-4-6-8-16/h4-8,17-24,32,34H,1,9-13H2,2-3H3/t17-,18+,19-,20-,21+,22+,23+,24+,26-,27-,28-,29+/m0/s1 |
| InChI Key | UHHNHGRRAVEXIE-UYHAKKBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33NO6 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1ce18700-849c-11ee-b4ed-7f2914a5d50b.jpg "2D Structure of [(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.87% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.11% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.32% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.22% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.20% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.79% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.66% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.31% | 83.00% |
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.
| Carthamus tinctorius |
| PubChem | 163025038 |
| LOTUS | LTS0188156 |
| wikiData | Q105152551 |