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COCONUT Compound

EPIHIPPURISTANOL

CNP0197197.1 · C28H46O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameEPIHIPPURISTANOL
IUPAC Name(1~{S},2~{S},3'~{S},4~{S},6~{S},7~{R},8~{R},9~{S},11~{S},12~{S},13~{S},16~{R},18~{S})-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,5'-tetrahydrofuran]-7,11,16-triol
COCONUT IDCNP0197197.1
InChIKeyHPHXKNOXVBFETI-FELJEYOCSA-N
InChIInChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1
SMILESC[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C

Properties

Molecular FormulaC28H46O5
Molecular Weight462.67
Exact Mass462.33452
Log P (ALogP)4.27
TPSA79.15
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness3.19

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassFurostane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassFurospirostanes and derivatives

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (5)

  1. 10.1002/HLCA.200900250
  2. 10.1016/S0040-4020(01)00223-X
  3. 10.1021/NP050033Y
  4. 10.1021/NP50059A023
  5. 10.1021/np050033y

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.