Pyripyropene T

Details

• Internal ID: 0ebb0bb5-ae25-4cfd-b6c3-2d8aa9cff83c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: [(2R,5S,6R,7R,9S,10S)-5-acetyloxy-9-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl]methyl acetate
• InChI: InChI=1S/C29H33NO8/c1-16(31)35-15-28(4)22-13-24(33)29(5)23(27(22,3)9-8-25(28)36-17(2)32)11-19-21(38-29)12-20(37-26(19)34)18-7-6-10-30-14-18/h6-7,10-12,14,22,24-25,33H,8-9,13,15H2,1-5H3/t22-,24+,25+,27-,28+,29+/m1/s1
• InChI Key: QQFMCSGRUKJJAD-HJXQIFEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₃NO₈
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.22061701 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.50

Synonyms

• [(2R,5S,6R,7R,9S,10S)-5-acetyloxy-9-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl]methyl acetate
• ((2R,5S,6R,7R,9S,10S)-5-acetyloxy-9-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo(8.8.0.02,7.012,17)octadeca-1(18),12(17),13-trien-6-yl)methyl acetate
• ((2S,5S,6R,7R,9S,10S)-5-acetyloxy-9-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo(8.8.0.02,7.012,17)octadeca-1(18),12(17),13-trien-6-yl)methyl acetate
• ((5AS,6S,7ar,8R,9S,11ar)-9-(acetyloxy)-6-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a-decahydro-2,5-dioxatetraphen-8-yl)methyl acetic acid
• [(2S,5S,6R,7R,9S,10S)-5-acetyloxy-9-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12(17),13-trien-6-yl]methyl acetate
• [(5AS,6S,7ar,8R,9S,11ar)-9-(acetyloxy)-6-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a-decahydro-2,5-dioxatetraphen-8-yl]methyl acetic acid
• RefChem:177795
• CHEBI:203422

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.21%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.87%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.15%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.22%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.48%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.91%	81.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.86%	97.53%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	89.24%	88.84%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.08%	85.30%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.25%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.08%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.03%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.68%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.29%	94.62%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.45%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.57%	91.07%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.39%	97.50%
CHEMBL4465	O75908	Acyl coenzyme A:cholesterol acyltransferase 2	81.19%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584892
• LOTUS: LTS0196836
• wikiData: Q77377618