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COCONUT Compound
DESMETHYLLIMOCIN B
CNP0113153.1 · C28H38O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DESMETHYLLIMOCIN B |
|---|---|
| IUPAC Name | [(5~{R},7~{R},8~{R},9~{R},10~{R},13~{S},17~{S})-17-[(3~{R})-5-hydroxytetrahydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5~{H}-cyclopenta[a]phenanthren-7-yl] acetate |
| COCONUT ID | CNP0113153.1 |
| InChIKey | OLDRWPRIFGFBQV-JYPNLMPBSA-N |
| InChI | InChI=1S/C28H38O6/c1-15(29)34-22-13-19-25(2,3)21(31)8-10-26(19,4)18-7-9-27(5)20(28(18,22)6)12-17(30)24(27)16-11-23(32)33-14-16/h8,10,12,16,18-19,22-24,32H,7,9,11,13-14H2,1-6H3/t16-,18+,19-,22+,23?,24+,26+,27+,28+/m0/s1 |
| SMILES | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3[C@@H]3COC(O)C3)[C@@]21C |
Properties
| Molecular Formula | C28H38O6 |
|---|---|
| Molecular Weight | 470.61 |
| Exact Mass | 470.26684 |
| Log P (ALogP) | 4.01 |
| TPSA | 89.90 |
| H-Bond Donors / Acceptors | 1 / 6 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.61 |
| NP-likeness | 3.42 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Apotirucallane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Oxosteroids |
Reported in GR-MAPs Plants
| Azadirachta indica | as “Azadirachta indica” 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.