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COCONUT Compound
ocimumoside B
CNP0081372.2 · C47H88O15 · View on COCONUT ↗
2D Structure
Identifiers
| Name | ocimumoside B |
|---|---|
| IUPAC Name | [(2~{S})-2-tetradecanoyloxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] octadecanoate |
| COCONUT ID | CNP0081372.2 |
| InChIKey | LGYCXVJXWRPVSQ-PLEJJZNTSA-N |
| InChI | InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC |
Properties
| Molecular Formula | C47H88O15 |
|---|---|
| Molecular Weight | 893.21 |
| Exact Mass | 892.61232 |
| Log P (ALogP) | 6.04 |
| TPSA | 231.13 |
| H-Bond Donors / Acceptors | 7 / 15 |
| Rotatable Bonds | 38 |
| Lipinski's Rule of 5 Violations | 4 |
| QED Drug-likeness | 0.03 |
| NP-likeness | 0.85 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Glycerolipids |
| NP Class | Glycosyldiacylglycerols |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Glycerolipids |
| Chemical Subclass | Glycosylglycerols |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “ocimum sanctum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “ocimum sanctum” in COCONUT |
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.