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COCONUT Compound
CNP0159385.1
CNP0159385.1 · C28H38O6 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0159385.1 |
|---|---|
| InChIKey | HQTMLKNKTSIYDB-PDNGWDEOSA-N |
| InChI | InChI=1S/C28H38O6/c1-15-14-23(34-24(31)16(15)2)27(5,32)21-11-13-28(33)18-6-7-19-20(29)8-9-22(30)26(19,4)17(18)10-12-25(21,28)3/h7-9,17-18,20-21,23,29,32-33H,6,10-14H2,1-5H3/t17-,18+,20-,21-,23+,25+,26+,27+,28+/m0/s1 |
| SMILES | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 |
Properties
| Molecular Formula | C28H38O6 |
|---|---|
| Molecular Weight | 470.61 |
| Exact Mass | 470.26684 |
| Log P (ALogP) | 3.40 |
| TPSA | 104.06 |
| H-Bond Donors / Acceptors | 3 / 6 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.42 |
| NP-likeness | 3.58 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ergostane steroids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Withania somnifera | as “Withania somnifera” 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.