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COCONUT Compound
Sterebin L
CNP0349198.1 · C21H36O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Sterebin L |
|---|---|
| IUPAC Name | (1~{R},2~{S},3~{S},4~{R},4~{a}~{S},8~{a}~{S})-4-[(1~{E},3~{Z})-5-methoxy-3-methyl-penta-1,3-dienyl]-3,4~{a},8,8-tetramethyl-decalin-1,2,3-triol |
| COCONUT ID | CNP0349198.1 |
| InChIKey | KOMLQPBMYPUDGX-GPLUPSNSSA-N |
| InChI | InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3/b9-8+,14-10-/t15-,16-,17+,18+,20-,21+/m1/s1 |
| SMILES | COC/C=C(C)\C=C\[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C |
Properties
| Molecular Formula | C21H36O4 |
|---|---|
| Molecular Weight | 352.52 |
| Exact Mass | 352.26136 |
| Log P (ALogP) | 3.07 |
| TPSA | 69.92 |
| H-Bond Donors / Acceptors | 3 / 4 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.68 |
| NP-likeness | 2.76 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.