[19,20,22,23,25-Pentaacetyloxy-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-15-yl] benzoate

Details

• Internal ID: f76e0194-fd46-49ec-b752-304c5b19a668
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [19,20,22,23,25-pentaacetyloxy-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-15-yl] benzoate
• 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)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): 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)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3
• InChI Key: YJDNHPICMWQYIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₁NO₂₀
• Molecular Weight: 925.90 g/mol
• Exact Mass: 925.30044302 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 1.80

Synonyms

• 345954-00-9
• orb1684159
• C45H51NO20
• DTXSID901317841
• MFCD21363962
• AKOS040760754
• [19,20,22,23,25-pentaacetoxy-21-(acetoxymethyl)-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-15-yl] benzoate
• 19,20,22,23,25-Pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0~1,21~.0~3,24~.0~7,12~]hexacosa-7,9,11-trien-15-yl benzoate

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
CHEMBL1951	P21397	Monoamine oxidase A	98.45%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.17%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.01%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.81%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.53%	82.69%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.47%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.40%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.33%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.53%	94.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.90%	97.25%
CHEMBL5028	O14672	ADAM10	87.05%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.46%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.05%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.37%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.24%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.05%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.22%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.97%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.05%	92.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.98%	96.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.52%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.48%	94.42%
CHEMBL2535	P11166	Glucose transporter	80.27%	98.75%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 73120506
• LOTUS: LTS0084029
• wikiData: Q105349191