[4-Acetyloxy-6-[3-acetyloxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl but-2-enoate
| Internal ID | d73d06ae-438b-4d9b-9801-e2ee6132b7cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [4-acetyloxy-6-[3-acetyloxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2OC(=O)C)OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)O |
| SMILES (Isomeric) | CC=CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2OC(=O)C)OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(CO9)O)O)O)OC(=O)C)O |
| InChI | InChI=1S/C54H82O20/c1-11-12-37(59)64-23-33-39(61)42(68-27(4)55)44(73-46-40(62)38(60)31(57)21-65-46)48(70-33)72-41-32(58)22-66-47(43(41)69-28(5)56)71-36-16-17-50(8)34(49(36,6)7)15-18-51(9)35(50)14-13-30-45-52(10,63)20-29(19-26(2)3)74-54(45)24-53(30,51)25-67-54/h11-12,19,29-36,38-48,57-58,60-63H,13-18,20-25H2,1-10H3 |
| InChI Key | QBGUQFPZCDSLPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O20 |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.53994500 g/mol |
| Topological Polar Surface Area (TPSA) | 274.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-6-[3-acetyloxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3cf25e20-8732-11ee-94de-819cc21d14e2.jpg "2D Structure of [4-Acetyloxy-6-[3-acetyloxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl but-2-enoate")
| 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 | 98.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.09% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.81% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.98% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.60% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.49% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.33% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.22% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.77% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.72% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.26% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.10% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.53% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.04% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.89% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.70% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.51% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.49% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.09% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.06% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.99% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.86% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.97% | 97.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.54% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.21% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.97% | 97.47% |
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.
| Colubrina asiatica |
| PubChem | 73801638 |
| LOTUS | LTS0061174 |
| wikiData | Q105217780 |