Picrasinoside D

Details

• Internal ID: f6e99432-0d82-460c-be1c-fce78103a6de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
• SMILES (Canonical): CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC
• SMILES (Isomeric): C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC
• InChI: InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3/t12-,13-,15+,16+,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+,29-,30+/m1/s1
• InChI Key: HEYCCSZPZMLAOR-IKZOBRIXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₁₂
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29892690 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 1.40

Synonyms

• CHEMBL442875

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	98.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.80%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.97%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.63%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.40%	81.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.58%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.15%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.57%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.70%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 44576018
• LOTUS: LTS0123182
• wikiData: Q104397959