2-Propenoic acid, 3-((3S,3aS,4R,5aR,6R,6aR,9aS,9bR,9cR,10aR)-4-(acetyloxy)-3-(3-furanyl)dodecahydro-6a,9a-dihydroxy-3a,6,8,8,9b-pentamethyl-1,7-dioxo-3H-furo(3',2':4,5)cyclopent(1,2-f)oxireno(d)-2-benzopyran-6-yl)-, methyl ester, (2Z)-
| Internal ID | 739bab7f-8cb3-4e53-847c-28bf86e457cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (Z)-3-[(1R,2R,4S,7S,8S,9R,11R,12R,13R,17S)-9-acetyloxy-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C3(C(=O)C(OC3(C2(C45C1(C(OC(=O)C4O5)C6=COC=C6)C)C)O)(C)C)O)(C)C=CC(=O)OC |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@]3(C(=O)C(O[C@]3([C@]2([C@]45[C@@]1([C@@H](OC(=O)[C@H]4O5)C6=COC=C6)C)C)O)(C)C)O)(C)/C=C\C(=O)OC |
| InChI | InChI=1S/C29H34O12/c1-14(30)38-17-12-16-24(4,10-8-18(31)36-7)27(34)22(33)23(2,3)41-29(27,35)26(16,6)28-20(40-28)21(32)39-19(25(17,28)5)15-9-11-37-13-15/h8-11,13,16-17,19-20,34-35H,12H2,1-7H3/b10-8-/t16-,17-,19+,20-,24-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | HOHMQEBYHJKCEM-BSMXYMBBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O12 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 1.00 |
| 2-Propenoic acid, 3-((3S,3aS,4R,5aR,6R,6aR,9aS,9bR,9cR,10aR)-4-(acetyloxy)-3-(3-furanyl)dodecahydro-6a,9a-dihydroxy-3a,6,8,8,9b-pentamethyl-1,7-dioxo-3H-furo(3',2':4,5)cyclopent(1,2-f)oxireno(d)-2-benzopyran-6-yl)-, methyl ester, (2Z)- |
| 81279-34-7 |
| 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 | 99.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.00% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.57% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
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.
| Harrisonia abyssinica |
| PubChem | 6440676 |
| LOTUS | LTS0193125 |
| wikiData | Q105031280 |