[(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-3-phenylprop-2-enoate
Internal ID | 6480f37b-d02a-4a2f-9a2e-d50f3ab76ae0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-3-phenylprop-2-enoate |
SMILES (Canonical) | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C(C5C4OC(=O)C)(C)C=O)O)OC(=O)C=CC6=CC=CC=C6)C)CC(=O)OC)C |
SMILES (Isomeric) | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@H]([C@]5([C@H](C[C@H]([C@@]([C@@H]5[C@H]4OC(=O)C)(C)C=O)O)OC(=O)/C=C/C6=CC=CC=C6)C)CC(=O)OC)C |
InChI | InChI=1S/C38H44O10/c1-21-25(24-14-15-45-19-24)16-26-32(21)38(5)27(17-31(43)44-6)37(4)29(48-30(42)13-12-23-10-8-7-9-11-23)18-28(41)36(3,20-39)34(37)33(35(38)47-26)46-22(2)40/h7-15,19-20,25-29,33-35,41H,16-18H2,1-6H3/b13-12+/t25-,26-,27+,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1 |
InChI Key | PDYSCTLBKPHLJG-KGXOALGVSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C38H44O10 |
Molecular Weight | 660.70 g/mol |
Exact Mass | 660.29344760 g/mol |
Topological Polar Surface Area (TPSA) | 139.00 Ų |
XlogP | 4.20 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-3-phenylprop-2-enoate 2D Structure of [(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/163c1470-83de-11ee-b871-d3c83a5359fc.jpg)
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.18% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.22% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.78% | 96.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.47% | 90.17% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.34% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.63% | 83.82% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.57% | 89.44% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 91.87% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.06% | 93.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.87% | 87.67% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.95% | 81.11% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.59% | 90.24% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.46% | 89.67% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.10% | 97.14% |
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.
Melia azedarach |
PubChem | 44584370 |
LOTUS | LTS0171442 |
wikiData | Q105206826 |