[(1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-19-yl] benzoate

Details

• Internal ID: 5f2f5b6b-a138-4653-9f39-cfd731d84f5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-19-yl] benzoate
• SMILES (Canonical): CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)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(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30?,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1
• InChI Key: ZOCKGJZEUVPPPI-XEZPNEKASA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉NO₁₈
• Molecular Weight: 867.80 g/mol
• Exact Mass: 867.29496371 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 2.20

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.87%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.56%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.09%	85.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.82%	81.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.64%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.56%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.46%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.52%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.20%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.47%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.26%	83.00%
CHEMBL5028	O14672	ADAM10	85.54%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.84%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.39%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.86%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.67%	94.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.98%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.62%	100.00%

Plants that contains it

• Peritassa campestris
• Peritassa laevigata
• Tripterygium wilfordii

Cross-Links

• PubChem: 131676015
• LOTUS: LTS0084331
• wikiData: Q104250485