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COCONUT Compound
(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{R},5~{R})-1,2,6-trihydroxy-1,4,5-trimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
CNP0400217.3 · C28H46O7 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-17-[(1~{R},2~{R},4~{R},5~{R})-1,2,6-trihydroxy-1,4,5-trimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one |
|---|---|
| COCONUT ID | CNP0400217.3 |
| InChIKey | ZJISPMMPECVLMY-YJCZLCKJSA-N |
| InChI | InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16+,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1 |
| SMILES | C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO |
Properties
| Molecular Formula | C28H46O7 |
|---|---|
| Molecular Weight | 494.67 |
| Exact Mass | 494.32435 |
| Log P (ALogP) | 1.96 |
| TPSA | 138.45 |
| H-Bond Donors / Acceptors | 6 / 7 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.33 |
| NP-likeness | 3.59 |
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 | Bile acids, alcohols and derivatives |
Reported in GR-MAPs Plants
| Ajuga chamaepitys | as “Ajuga chamaepitys” in COCONUT |
|---|
References (1)
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.