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COCONUT Compound
PASAKBUMIN B
CNP0187150.3 · C20H24O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | PASAKBUMIN B |
|---|---|
| IUPAC Name | (1~{R},4~{R},5~{R},6~{R},7~{R},8~{R},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,7,8,17-pentahydroxy-14,18-dimethyl-spiro[3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-6,2'-oxirane]-9,16-dione |
| COCONUT ID | CNP0187150.3 |
| InChIKey | MOCOVNGOINOTNW-NURDAXFGSA-N |
| InChI | InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 |
| SMILES | CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O |
Properties
| Molecular Formula | C20H24O10 |
|---|---|
| Molecular Weight | 424.40 |
| Exact Mass | 424.13695 |
| Log P (ALogP) | -2.62 |
| TPSA | 166.28 |
| H-Bond Donors / Acceptors | 5 / 10 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.21 |
| NP-likeness | 3.77 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Quassinoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” 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.