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COCONUT Compound
(3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CNP0324146.17 · C35H60O6 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| COCONUT ID | CNP0324146.17 |
| InChIKey | NPJICTMALKLTFW-MSNYQJDCSA-N |
| InChI | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26?,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1 |
| SMILES | CC[C@H](CC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
Properties
| Molecular Formula | C35H60O6 |
|---|---|
| Molecular Weight | 576.86 |
| Exact Mass | 576.43899 |
| Log P (ALogP) | 5.85 |
| TPSA | 99.38 |
| H-Bond Donors / Acceptors | 4 / 6 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.26 |
| NP-likeness | 2.69 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Stigmastane steroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Stigmastanes and derivatives |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” in COCONUT |
|---|---|
| Daucus carota | as “Daucus carota; Daucus carota var. sativa” in COCONUT |
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.