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COCONUT Compound
Cyasterone
CNP0228493.5 · C29H44O8 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Cyasterone |
|---|---|
| IUPAC Name | (3~{S},4~{S},5~{R})-4-[(2~{R},3~{R})-2,3-dihydroxy-3-[(2~{S},3~{R},5~{R},10~{R},13~{R},14~{S})-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyl-tetrahydrofuran-2-one |
| COCONUT ID | CNP0228493.5 |
| InChIKey | NEFYSBQJYCICOG-VHVOLZJXSA-N |
| InChI | InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17?,19-,21+,22-,23?,24+,26+,27+,28+,29+/m0/s1 |
| SMILES | C[C@@H]1C(=O)O[C@H](C)[C@H]1C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C |
Properties
| Molecular Formula | C29H44O8 |
|---|---|
| Molecular Weight | 520.66 |
| Exact Mass | 520.30362 |
| Log P (ALogP) | 1.89 |
| TPSA | 144.52 |
| H-Bond Donors / Acceptors | 5 / 8 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.35 |
| NP-likeness | 3.72 |
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 | Oxosteroids |
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.