methyl (1R,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyloxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | a137dd24-bf92-45a7-b27b-bec5a50ebf23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-acetyloxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)OC)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)O)C(=O)OC)C)C)C |
| InChI | InChI=1S/C33H52O5/c1-20(34)38-24-13-14-30(6)22(29(24,4)5)12-15-32(8)23(30)11-10-21-25-26(35)28(2,3)16-18-33(25,27(36)37-9)19-17-31(21,32)7/h10,22-26,35H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,30+,31-,32-,33+/m1/s1 |
| InChI Key | SEEZEQZEOUSBAB-LKWNCBTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.85% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.89% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.64% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.82% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.40% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.57% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.20% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.75% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.40% | 93.03% |
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.
| Gardenia latifolia |
| PubChem | 162864863 |
| LOTUS | LTS0106035 |
| wikiData | Q105251076 |