[18,21,22,24-Tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate

Details

• Internal ID: 3ffe0baa-f031-47f2-8016-ec4bb027bc98
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
• SMILES (Canonical): CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(60-25(6)49)42(19-55-21(2)45)35(61-36(50)26-13-11-10-12-14-26)31(58-23(4)47)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)59-24(5)48/h10-17,20,29-35,53-54H,18-19H2,1-9H3
• InChI Key: XTKWHABDRIDBLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉NO₁₉
• Molecular Weight: 883.80 g/mol
• Exact Mass: 883.28987833 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.20

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
CHEMBL221	P23219	Cyclooxygenase-1	98.61%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.05%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.19%	85.14%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.16%	81.11%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.40%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	92.81%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	92.31%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.85%	93.00%
CHEMBL5028	O14672	ADAM10	88.83%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.71%	89.44%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.34%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.03%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.26%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.43%	94.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.98%	87.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.68%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.43%	89.34%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.54%	91.43%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 85263104
• LOTUS: LTS0151432
• wikiData: Q105341631