Triptonine A

Details

• Internal ID: 466ff14a-d407-4b99-a943-01fe9b656f39
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22S,32R,35S)-2,16,17,35-tetraacetyloxy-34-hydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-24-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
• SMILES (Canonical): CC1CCC(=O)C(C(=O)OCC23C(C(C4C(C25C(C(C(C3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=CC=N6)C(=O)OCC4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
• SMILES (Isomeric): C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25C([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC
• InChI: InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20-,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43?,44+,45-/m0/s1
• InChI Key: GHLDKPNDMMVFDQ-JXFXLGSKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₅NO₂₁
• Molecular Weight: 945.90 g/mol
• Exact Mass: 945.32665776 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.90

Synonyms

• 168009-84-5
• methyl 2-(tetraacetoxy-hydroxy-pentamethyl-pentaoxo-[?]yl)acetate

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.41%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.10%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.37%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.84%	81.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.34%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.12%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.18%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.99%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.86%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.13%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.42%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.25%	94.80%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.82%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.71%	99.17%
CHEMBL5028	O14672	ADAM10	81.65%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.59%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.53%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.14%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.07%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.06%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.05%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.58%	97.09%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 5481550
• LOTUS: LTS0112355
• wikiData: Q105106872