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COCONUT Compound
CNP0160390.8
CNP0160390.8 · C28H46O7 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0160390.8 |
|---|---|
| InChIKey | IJRBORPEVKCEQD-WLLPFTRASA-N |
| InChI | InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16?,18+,20-,21+,22+,23-,25-,26-,27-,28-/m0/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)C3CC[C@@]12C)C(C)(C)O |
Properties
| Molecular Formula | C28H46O7 |
|---|---|
| Molecular Weight | 494.67 |
| Exact Mass | 494.32435 |
| Log P (ALogP) | 2.10 |
| TPSA | 138.45 |
| H-Bond Donors / Acceptors | 6 / 7 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.34 |
| NP-likeness | 3.51 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ecdysteroids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Ajuga chamaepitys | as “Ajuga chamaepitys” in COCONUT |
|---|
References (4)
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.