CNP0211821.0

Eleutheroside E

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
1.08
Annotation Level
★ ★ ★ ★ ☆
Mol. Weight
742.26841
Mol. Formula
C34H46O18

Organisms (14)

Representations

Molecular details

COCONUT id
CNP0211821.0
Name
Eleutheroside E
IUPAC name
2-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
InChI
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
InChIKey
FFDULTAFAQRACT-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4)OCC23)=C1
Murcko Framework
O(c1ccc(cc1)C2OCC3C(OCC23)c4ccc(OC5OCCCC5)cc4)C6OCCCC6
Synonyms
  • Liriodendrin
  • Eleutheroside D
  • 39432-56-9
  • Acanthoside D
  • Syringaresinol diglucoside
  • 2-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • 96038-87-8
  • 573-44-4
  • (2S,3R,4S,5S,6R)-2-[2-[6-[2,4-dimethoxy-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • 79484-75-6
CAS
  • 39432-56-9
  • 96038-87-8
  • 573-44-4
  • 79484-75-6

Chemical classification

NP Classification

References

Citations

No citations

Collections

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Latin America dataset

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NuBBEDB

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Super Natural II

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C34H46O18
  • Mol. Weight 742.26841
  • Total atom number : 98
  • Heavy atom number : 52
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 12
  • Minimal number of rings : 6
  • Formal Charge : 98
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.08
  • Alogp : -1.85
  • TopoPSA : 254.14
  • Fsp3 : 0.65
  • Hydrogen Bond Acceptor Count : 18
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 18
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
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