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COCONUT Compound
Gymnemanol
CNP0129517.2 · C30H50O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Gymnemanol |
|---|---|
| IUPAC Name | (3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{S},9~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,8~{a}-bis(hydroxymethyl)-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-3,8,9-triol |
| COCONUT ID | CNP0129517.2 |
| InChIKey | SPCSEMLFKVZFJN-DGNDGBPUSA-N |
| InChI | InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1 |
| SMILES | CC1(C)C[C@H](O)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
Properties
| Molecular Formula | C30H50O5 |
|---|---|
| Molecular Weight | 490.73 |
| Exact Mass | 490.36582 |
| Log P (ALogP) | 4.06 |
| TPSA | 101.15 |
| H-Bond Donors / Acceptors | 5 / 5 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.38 |
| NP-likeness | 3.01 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Oleanane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Gymnema sylvester | as “Gymnema sylvestre” 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.