[(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate

Details

• Internal ID: c9e47713-2ff3-4028-8c69-e2ba78ba94a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H47NO19/c1-17(40)50-16-37-30(55-21(5)44)26(52-18(2)41)25-28(54-20(4)43)38(37)36(9,49)29(27(53-19(3)42)31(37)56-22(6)45)57-33(47)34(7,48)13-12-24-23(11-10-14-39-24)32(46)51-15-35(25,8)58-38/h10-11,14,25-31,48-49H,12-13,15-16H2,1-9H3/t25-,26-,27+,28-,29+,30-,31+,34+,35+,36+,37-,38+/m1/s1
• InChI Key: PDOVVPMFGOLGNT-USKSXAJCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₇NO₁₉
• Molecular Weight: 821.80 g/mol
• Exact Mass: 821.27422827 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -0.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.14%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.81%	82.69%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.79%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.70%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.24%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.17%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.01%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.87%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.57%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	86.12%	94.75%
CHEMBL2039	P27338	Monoamine oxidase B	84.42%	92.51%
CHEMBL5028	O14672	ADAM10	83.47%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.51%	94.42%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.39%	92.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.91%	96.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.82%	96.77%

Plants that contains it

• Euonymus alatus
• Plenckia populnea
• Tripterygium wilfordii

Cross-Links

• PubChem: 101416494
• LOTUS: LTS0189970
• wikiData: Q105206643