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COCONUT Compound

CNP0217062.8

CNP0217062.8 · C58H88O20 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0217062.8
InChIKeyIIOPSEVNHNVNNB-GQSYIFDSSA-N
InChIInChI=1S/C58H88O20/c1-30-47(61)52(69-11)48(62)53(73-30)78-51-33(4)72-46(28-40(51)68-10)77-50-32(3)71-45(27-39(50)67-9)76-49-31(2)70-44(26-38(49)66-8)74-37-20-21-54(6)36(25-37)19-22-57(64)41(54)29-42(75-43(60)18-17-35-15-13-12-14-16-35)55(7)56(63,34(5)59)23-24-58(55,57)65/h12-19,30-34,37-42,44-53,59,61-65H,20-29H2,1-11H3/b18-17+/t30-,31-,32-,33-,34+,37+,38+,39+,40-,41-,42-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56+,57+,58-/m1/s1
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C/C6=CC=CC=C6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O

Properties

Molecular FormulaC58H88O20
Molecular Weight1105.32
Exact Mass1104.58690
Log P (ALogP)4.00
TPSA258.44
H-Bond Donors / Acceptors6 / 20
Rotatable Bonds16
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.08
NP-likeness2.00

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassPregnane steroids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Gymnema sylvester as “Gymnema sylvestre” in COCONUT

References (2)

  1. 10.1248/CPB.44.1790
  2. 10.1248/CPB.47.798

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.