(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-carboxylic acid

Details

• Internal ID: 0198fc09-ccdf-4d44-802a-d1e36926699e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (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-carboxylic acid
• SMILES (Canonical): C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCC4=CCC5C4C(OC=C5C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)CO
• SMILES (Isomeric): C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OCC4=CC[C@H]5[C@@H]4[C@@H](OC=C5C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO
• InChI: InChI=1S/C32H42O19/c33-5-11-1-3-14-16(10-47-29(19(11)14)50-31-25(40)23(38)21(36)17(6-34)48-31)28(44)45-8-12-2-4-13-15(27(42)43)9-46-30(20(12)13)51-32-26(41)24(39)22(37)18(7-35)49-32/h1-2,9-10,13-14,17-26,29-41H,3-8H2,(H,42,43)/t13-,14-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,31+,32+/m1/s1
• InChI Key: GNZMAPXPPORUIU-YGMSYUBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₉
• Molecular Weight: 730.70 g/mol
• Exact Mass: 730.23202911 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -4.50

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

• Scyphiphora hydrophylacea

Cross-Links

• PubChem: 163022592
• LOTUS: LTS0202087
• wikiData: Q105013501