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COCONUT Compound

Eurycomaoside

CNP0222008.1 · C25H38O12 · View on COCONUT ↗

2D Structure

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Identifiers

NameEurycomaoside
IUPAC Name(1~{R},2~{R},3~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},14~{R},15~{R},16~{R})-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-4-en-11-one
COCONUT IDCNP0222008.1
InChIKeyTYXFVKGQQWDJKA-ZCGIWQPNSA-N
InChIInChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,23-,24+,25+/m1/s1
SMILESC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3(C)[C@H](OC(=O)[C@@H]13)[C@H](O)[C@@H]1[C@]2(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@@]1(C)O

Properties

Molecular FormulaC25H38O12
Molecular Weight530.57
Exact Mass530.23633
Log P (ALogP)-2.98
TPSA206.60
H-Bond Donors / Acceptors8 / 12
Rotatable Bonds3
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.14
NP-likeness2.74

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassQuassinoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbohydrates and carbohydrate conjugates

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (2)

  1. 10.1002/CHIN.200416159
  2. 10.1248/CPB.51.1301

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.