[(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

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Melia azedarach

Cross-Links

Top
PubChem 44584370
LOTUS LTS0171442
wikiData Q105206826