methyl (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 42b034fc-79bc-4bf1-b42f-fa964eeb1df5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CC(C1OC(=O)C)OC(=O)C)C)CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(C[C@H]([C@@H]1OC(=O)C)OC(=O)C)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C |
| InChI | InChI=1S/C37H56O8/c1-22(38)43-21-34(7)28-13-14-36(9)29(33(28,6)20-27(44-23(2)39)30(34)45-24(3)40)12-11-25-26-19-32(4,5)15-17-37(26,31(41)42-10)18-16-35(25,36)8/h11,26-30H,12-21H2,1-10H3/t26-,27+,28+,29+,30-,33-,34-,35+,36+,37-/m0/s1 |
| InChI Key | DJMUBVMFYRJRMK-QQWJLXILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O8 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 7.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.52% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 95.65% | 91.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.62% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.38% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.33% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.35% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.13% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.65% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.98% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.55% | 97.25% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.15% | 98.57% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.11% | 82.69% |
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.
| Hedyotis lawsoniae |
| PubChem | 21594189 |
| LOTUS | LTS0078433 |
| wikiData | Q104982440 |