Picrasinoside A

Details

• Internal ID: d56acebb-c123-43d2-8ae1-a4586710babf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
• SMILES (Canonical): CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10-,12+,13+,14+,15?,16-,18?,19?,20?,23+,25?,26-,27+/m1/s1
• InChI Key: WURBSTOWFYGBJO-JTVQRTMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₁₁
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24141202 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.00

Synonyms

• 83543-82-2
• DTXSID30321058
• NSC369144
• NSC-369144

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	98.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.01%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.93%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.98%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.99%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	86.50%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.58%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.68%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	83.40%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.87%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 340011
• LOTUS: LTS0052230
• wikiData: Q82078769