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COCONUT Compound

cis-Martynoside

CNP0216017.2 · C31H40O15 · View on COCONUT ↗

2D Structure

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Identifiers

Namecis-Martynoside
IUPAC Name[(2~{R},3~{R},4~{R},5~{R},6~{R})-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
COCONUT IDCNP0216017.2
CAS155899-92-6
InChIKeyWLWAYPFRKDSFCL-LDMHTXDHSA-N
InChIInChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6-/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
SMILESCOC1=CC=C(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\C3=CC=C(O)C(OC)=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1O

Properties

Molecular FormulaC31H40O15
Molecular Weight652.65
Exact Mass652.23672
Log P (ALogP)-0.41
TPSA223.29
H-Bond Donors / Acceptors7 / 15
Rotatable Bonds12
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.11
NP-likeness1.75

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylethanoids (C6-C2)
NP ClassCinnamic acids and derivatives
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCinnamic acids and derivatives
Chemical SubclassHydroxycinnamic acids and derivatives

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (7)

  1. 10.1016/0031-9422(91)83660-D
  2. 10.1016/0031-9422(93)85051-R
  3. 10.1016/S0305-1978(02)00165-5
  4. 10.1016/S1875-5364(14)60009-1
  5. 10.1021/NP970465B
  6. 10.1515/ZNB-2011-0613
  7. 10.5246/JCPS.2011.02.019

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.