[(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 04ead8b9-976a-481b-96cb-3e247e37278e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,6S,7R,7aS)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(CC2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)OC)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)O
• InChI: InChI=1S/C25H32O10/c1-13-17(27)11-15-9-10-32-24(20(13)15)35-25-23(22(30)21(29)18(12-26)33-25)34-19(28)8-5-14-3-6-16(31-2)7-4-14/h3-10,13,15,17-18,20-27,29-30H,11-12H2,1-2H3/b8-5+/t13-,15-,17-,18+,20+,21+,22-,23+,24-,25-/m0/s1
• InChI Key: DVPMJKMZPODULH-IXMQFVQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₀
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.19954721 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 1.70

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	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.59%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.48%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.89%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL4208	P20618	Proteasome component C5	93.12%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.36%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.69%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.69%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.15%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	84.85%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%

Plants that contains it

• Chiococca alba

Cross-Links

• PubChem: 100982917
• LOTUS: LTS0231427
• wikiData: Q104990281