arbortristoside C

Details

• Internal ID: 3b4e4630-00d1-4213-be0a-48cd38852ae7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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): CC1C2C(C(C1OC(=O)C=CC3=CC=C(C=C3)O)O)C(=COC2OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)/C=C/C3=CC=C(C=C3)O)O)C(=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C26H32O13/c1-11-17-18(20(31)23(11)38-16(29)8-5-12-3-6-13(28)7-4-12)14(24(34)35-2)10-36-25(17)39-26-22(33)21(32)19(30)15(9-27)37-26/h3-8,10-11,15,17-23,25-28,30-33H,9H2,1-2H3/b8-5+/t11-,15-,17-,18-,19-,20+,21+,22-,23-,25+,26+/m1/s1
• InChI Key: OJZQWQZTFYKVNT-KBLKYLEWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₃
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.18429107 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.10

Synonyms

• CHEMBL505478
• MEGxp0_001266
• ACon1_001182
• NCGC00169599-01
• BRD-K10013404-001-01-6

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	97.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.06%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.61%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.17%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.91%	92.50%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.65%	88.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%

Plants that contains it

• Nyctanthes arbor-tristis

Cross-Links

• PubChem: 23955893
• LOTUS: LTS0206337
• wikiData: Q105193410