(1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: 9af9c3c6-0cca-4b8c-bce5-1845a560a735
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• InChI: InChI=1S/C48H62O28/c49-7-16-1-4-20-23(14-69-43(28(16)20)74-46-37(59)34(56)31(53)25(8-50)71-46)41(64)67-12-18-3-6-21-24(15-70-45(30(18)21)76-48-39(61)36(58)33(55)27(10-52)73-48)42(65)66-11-17-2-5-19-22(40(62)63)13-68-44(29(17)19)75-47-38(60)35(57)32(54)26(9-51)72-47/h1-3,13-15,19-21,25-39,43-61H,4-12H2,(H,62,63)/t19-,20-,21-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,43+,44+,45+,46+,47+,48+/m1/s1
• InChI Key: XADUIBMNKBNLCX-KGVCYWLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₂O₂₈
• Molecular Weight: 1087.00 g/mol
• Exact Mass: 1086.34276132 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: -6.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.48%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	85.10%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%

Plants that contains it

• Eucommia ulmoides

Cross-Links

• PubChem: 14540382
• LOTUS: LTS0048031
• wikiData: Q105323873