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COCONUT Compound
(2~{S},3~{R},5~{R},10~{R},13~{R},17~{S})-17-[(1~{R})-1,2-dihydroxy-4-(1-hydroxyethyl)-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
CNP0307643.1 · C29H48O7 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},3~{R},5~{R},10~{R},13~{R},17~{S})-17-[(1~{R})-1,2-dihydroxy-4-(1-hydroxyethyl)-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one |
|---|---|
| COCONUT ID | CNP0307643.1 |
| InChIKey | FGBRCLVMUKRABR-ZQSRMBIWSA-N |
| InChI | InChI=1S/C29H48O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,15-18,20,22-25,30,32-36H,7-11,13-14H2,1-6H3/t16?,17?,18?,20-,22+,23-,24-,25?,26+,27+,28+,29?/m0/s1 |
| SMILES | CC(C)C(CC(O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)O |
Properties
| Molecular Formula | C29H48O7 |
|---|---|
| Molecular Weight | 508.70 |
| Exact Mass | 508.34000 |
| Log P (ALogP) | 2.35 |
| TPSA | 138.45 |
| H-Bond Donors / Acceptors | 6 / 7 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 3.53 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ecdysteroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Stigmastanes and derivatives |
Reported in GR-MAPs Plants
| Ajuga chamaepitys | as “Ajuga chamaepitys” 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.