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COCONUT Compound

Sennoside D

CNP0163563.1 · C42H40O19 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSennoside D
IUPAC Name(9~{R})-4-hydroxy-9-[(9~{S})-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracen-9-yl]-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracene-2-carboxylic acid
COCONUT IDCNP0163563.1
CAS37271-17-3
InChIKeyZFWOUNNKSHIAFK-MIIKWYNKSA-N
InChIInChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1
SMILESO=C(O)C1=CC(O)=C2C(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C3[C@@H]([C@@H]3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=CC=C43)C2=C1

Properties

Molecular FormulaC42H40O19
Molecular Weight848.76
Exact Mass848.21638
Log P (ALogP)-1.30
TPSA330.89
H-Bond Donors / Acceptors12 / 18
Rotatable Bonds9
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.09
NP-likeness1.16

Classification

NP PathwayPolyketides
NP SuperclassPolycyclic aromatic polyketides
NP ClassAnthraquinones and anthrones
Chemical SuperclassBenzenoids
Chemical ClassAnthracenes
Chemical SubclassAnthracenecarboxylic acids and derivatives

Reported in GR-MAPs Plants

Cassia angustifolia as “Senna alexandrina” in COCONUT

References (3)

  1. 10.1007/BF02267704
  2. 10.1016/0021-9673(96)00141-0
  3. 10.1159/000139860

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.