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COCONUT Compound
CNP0207291.1
CNP0207291.1 · C20H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0207291.1 |
|---|---|
| InChIKey | YSENMAHQIMGYEF-ULFLFZEMSA-N |
| InChI | InChI=1S/C20H30O5/c1-12(2)19-9-10-20(25-24-19)13(11-19)5-6-14-17(20,3)8-7-15(21)18(14,4)16(22)23/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15-,17-,18-,19-,20+/m0/s1 |
| SMILES | CC(C)[C@@]12C=C3CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@]4(C)[C@]3(CC1)OO2 |
Properties
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.46 |
| Exact Mass | 350.20932 |
| Log P (ALogP) | 3.46 |
| TPSA | 75.99 |
| H-Bond Donors / Acceptors | 2 / 4 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.59 |
| NP-likeness | 3.26 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane diterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.