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COCONUT Compound
eurycomalide B
CNP0215591.1 · C19H24O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | eurycomalide B |
|---|---|
| IUPAC Name | (1~{S},2~{R},8~{S},9~{S},10~{R},11~{R},12~{R},13~{R},16~{R})-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadeca-4,6-diene-3,15-dione |
| COCONUT ID | CNP0215591.1 |
| InChIKey | GAVAUJBDPWVDRK-MDRFCZBNSA-N |
| InChI | InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,10,12-16,20,22-23H,1-4H3/t8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 |
| SMILES | CC1=C[C@H](O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C |
Properties
| Molecular Formula | C19H24O6 |
|---|---|
| Molecular Weight | 348.40 |
| Exact Mass | 348.15729 |
| Log P (ALogP) | 0.36 |
| TPSA | 104.06 |
| H-Bond Donors / Acceptors | 3 / 6 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.55 |
| NP-likeness | 3.09 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Hydroxysteroids |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” in COCONUT |
|---|
References (4)
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.