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COCONUT Compound
4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CNP0171957.1 · C21H34O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
|---|---|
| IUPAC Name | 4-[2-[(1~{S},2~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{R})-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8~{a}-dimethyl-decalin-1-yl]ethyl]-2~{H}-furan-5-one |
| COCONUT ID | CNP0171957.1 |
| InChIKey | VXFOTPNGDROWNG-FDJRCERISA-N |
| InChI | InChI=1S/C21H34O6/c1-19-9-7-17(24)20(2,12-22)15(19)6-10-21(13-23,26-3)16(19)5-4-14-8-11-27-18(14)25/h8,15-17,22-24H,4-7,9-13H2,1-3H3/t15-,16-,17+,19+,20-,21-/m0/s1 |
| SMILES | CO[C@]1(CO)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C21H34O6 |
|---|---|
| Molecular Weight | 382.50 |
| Exact Mass | 382.23554 |
| Log P (ALogP) | 1.81 |
| TPSA | 96.22 |
| H-Bond Donors / Acceptors | 3 / 6 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.61 |
| NP-likeness | 3.13 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.