[(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: d6b20291-747b-4bcb-8fd9-1413291159bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(4aR,6S,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-6-yl] (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): CC1C(CC2C1COC(=O)C2)OC(=O)C3=COC(C(C3CC(O)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)C2)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CC(O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C25H36O13/c1-3-12-13(6-18(27)28)15(23(33)36-16-4-11-5-19(29)34-8-14(11)10(16)2)9-35-24(12)38-25-22(32)21(31)20(30)17(7-26)37-25/h3,9-14,16-18,20-22,24-28,30-32H,1,4-8H2,2H3/t10-,11-,12-,13+,14-,16+,17-,20-,21+,22-,24+,25+/m1/s1
• InChI Key: SYONVQLFUNWHIL-KDDVAHPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₁₃
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.21559120 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.44%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.94%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.60%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.94%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	81.78%	92.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.08%	96.37%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%

Plants that contains it

• Dipsacus laciniatus

Cross-Links

• PubChem: 122228275
• LOTUS: LTS0206613
• wikiData: Q105263707