[(2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 6686362c-39ce-4f96-85da-6973f47fe18a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1CCC2C1C(OC=C2C(=O)OC3C4CCOC(C4C5(C3O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@H]3[C@@H]4CCO[C@H](C4[C@@]5([C@H]3O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C31H46O18/c1-10-2-3-11-13(8-43-27(16(10)11)47-29-22(39)20(37)18(35)14(6-32)44-29)26(41)46-24-12-4-5-42-28(17(12)31(9-34)25(24)49-31)48-30-23(40)21(38)19(36)15(7-33)45-30/h8,10-12,14-25,27-30,32-40H,2-7,9H2,1H3/t10-,11-,12-,14-,15-,16-,17?,18-,19-,20+,21+,22-,23-,24+,25+,27+,28+,29+,30+,31-/m1/s1
• InChI Key: JFUHCGVURJQGTM-KMYIXWBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₈
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.26841461 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -2.90

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	98.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.88%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.94%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.79%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	90.77%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.13%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.67%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.75%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.43%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	81.22%	95.93%
CHEMBL5028	O14672	ADAM10	80.27%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

• Argylia radiata

Cross-Links

• PubChem: 101637170
• LOTUS: LTS0096705
• wikiData: Q105127027