Scoparasin A

Details

• Internal ID: b08cdfcf-734c-4427-9b1a-7c8d5569fdff
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
• IUPAC Name: (1R,5E,7S,9R,11E,13R,14R,17R,18R)-7,14-dihydroxy-18-[(4-methoxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione
• InChI: InChI=1S/C29H35NO8/c1-16-7-6-8-21-24(31)18(3)17(2)23-22(15-19-9-11-20(36-5)12-10-19)30-26(33)29(21,23)38-27(34)37-14-13-28(4,35)25(16)32/h6,8-14,16,21-24,31,35H,7,15H2,1-5H3,(H,30,33)/b8-6+,14-13+/t16-,21-,22-,23-,24+,28+,29+/m1/s1
• InChI Key: UKXQRSOMKIGRCJ-ZLVRRUFZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₅NO₈
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.23626707 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 2.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	96.17%	90.24%
CHEMBL4208	P20618	Proteasome component C5	95.05%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.55%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.59%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.52%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.92%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.50%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.46%	93.99%

Plants that contains it

• Garcinia dulcis

Cross-Links

• PubChem: 139588624
• LOTUS: LTS0123832
• wikiData: Q105274965