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COCONUT Compound
4-[2-[(1S,3R,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CNP0280530.1 · C20H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 4-[2-[(1S,3R,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
|---|---|
| IUPAC Name | 4-[2-[(1~{S},3~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-3,6-dihydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethyl]-2~{H}-furan-5-one |
| COCONUT ID | CNP0280530.1 |
| InChIKey | KNCLIXUHDVRNQB-UQZPWQSVSA-N |
| InChI | InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20+/m1/s1 |
| SMILES | C=C1[C@H](O)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O |
Properties
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.46 |
| Exact Mass | 350.20932 |
| Log P (ALogP) | 1.96 |
| TPSA | 86.99 |
| H-Bond Donors / Acceptors | 3 / 5 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 3.76 |
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 (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.