[(1S,3S,15S,18S,19R,20R,21R,22S,23R,24S,25S,26R)-19,20,22,23-tetraacetyloxy-25,26-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: 7bd1e5a4-704f-40ca-bece-ca077aaf9b96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3S,15S,18S,19R,20R,21R,22S,23R,24S,25S,26R)-19,20,22,23-tetraacetyloxy-25,26-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): CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@@]([C@]5([C@H]4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(49-18(3)39)29(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(50-19(4)40)28(53-31(16)44)34(8,46)36(35,54-33)27(24)43/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16-,24+,25+,26-,27-,28-,29+,30-,33+,34+,35+,36-/m0/s1
• InChI Key: VCRRHFSJEWAFJW-NTYBQZHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₅NO₁₇
• Molecular Weight: 763.70 g/mol
• Exact Mass: 763.26874897 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: -0.10

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	98.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.93%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.43%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.94%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.43%	91.49%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.23%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.96%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.77%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.30%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.45%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.06%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.94%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.68%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.10%	93.10%
CHEMBL5028	O14672	ADAM10	80.75%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.14%	92.62%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 162921048
• LOTUS: LTS0049760
• wikiData: Q105283916