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COCONUT Compound
CNP0321943.2
CNP0321943.2 · C28H40O7 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0321943.2 |
|---|---|
| InChIKey | YXNFYOIERQXPKC-NFFQCTPTSA-N |
| InChI | InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21?,23-,24-,26+,27-,28-/m0/s1 |
| SMILES | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5OC6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@@]5(O)[C@H]6O)C1 |
Properties
| Molecular Formula | C28H40O7 |
|---|---|
| Molecular Weight | 488.62 |
| Exact Mass | 488.27740 |
| Log P (ALogP) | 2.55 |
| TPSA | 113.29 |
| H-Bond Donors / Acceptors | 3 / 7 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.52 |
| NP-likeness | 3.44 |
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 (2)
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.