Npc61718

Details

• Internal ID: cffce298-dce5-4c78-b064-edbbee190c23
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• InChI: InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1
• InChI Key: MJMMUATWVTYSFD-FTXQSDARSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₈
• Molecular Weight: 342.34 g/mol
• Exact Mass: 342.13146766 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.30

Synonyms

• Macrosphelide A
• 172923-77-2
• (4S,7E,9R,10S,13E,15R,16S)-9,15-Dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
• 9R,15R-dihydroxy-4S,10S,16S-trimethyl-1,5,11-trioxacyclohexadeca-7E,13E-diene-2,6,12-trione
• CHEMBL3799842
• AKOS040755899
• HY-125652
• CS-0092619
• Q57829724

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.79%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.75%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.44%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.97%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10783458
• LOTUS: LTS0131729
• wikiData: Q57829724