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COCONUT Compound
Valechlorine
CNP0215266.2 · C22H31ClO8 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Valechlorine |
|---|---|
| IUPAC Name | [(1~{S},6~{S},7~{S},7~{a}~{S})-4-(acetoxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7~{a}-dihydro-1~{H}-cyclopenta[c]pyran-6-yl] 3-methylbutanoate |
| COCONUT ID | CNP0215266.2 |
| CAS | 51771-49-4 |
| InChIKey | HHVCVAIASNFMBE-KVJIRVJXSA-N |
| InChI | InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 |
| SMILES | CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]2(O)CCl |
Properties
| Molecular Formula | C22H31ClO8 |
|---|---|
| Molecular Weight | 458.94 |
| Exact Mass | 458.17075 |
| Log P (ALogP) | 2.86 |
| TPSA | 108.36 |
| H-Bond Donors / Acceptors | 1 / 8 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 2.25 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Monoterpenoids |
| NP Class | Iridoids monoterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Monoterpenoids |
Reported in GR-MAPs Plants
| Valeriana jatamansi | as “Valeriana jatamansi” 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.