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COCONUT Compound

5,6-dehydroeurycomalactone

CNP0210116.2 · C19H22O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5,6-dehydroeurycomalactone
IUPAC Name(1~{S},2~{R},9~{S},10~{R},11~{R},12~{R},13~{R},16~{R})-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadeca-4,6-diene-3,8,15-trione
COCONUT IDCNP0210116.2
InChIKeyPKCDREAJEQQORV-FMXIYLAGSA-N
InChIInChI=1S/C19H22O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,12-16,22-23H,1-4H3/t8-,12-,13+,14-,15-,16-,18+,19+/m1/s1
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C

Properties

Molecular FormulaC19H22O6
Molecular Weight346.38
Exact Mass346.14164
Log P (ALogP)0.57
TPSA100.90
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness3.07

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassQuassinoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassHydroxysteroids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (7)

  1. 10.1016/J.BMC.2003.11.017
  2. 10.1016/S0031-9422(01)00480-0
  3. 10.1021/NP400701K
  4. 10.1021/NP900486F
  5. 10.1021/np400701k
  6. 10.1021/np900486f
  7. 10.1248/CPB.40.1053

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.