×
![]()
COCONUT Compound
CNP0310138.1
CNP0310138.1 · C41H66O13 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0310138.1 |
|---|---|
| InChIKey | JKGNZNFZFDFHFG-SLYAGDMFSA-N |
| InChI | InChI=1S/C41H66O13/c1-8-20(2)36(51)53-19-41-23(16-37(3,4)33(47)34(41)48)21-9-10-25-38(5,22(21)15-27(41)43)13-11-26-39(25,6)14-12-28(40(26,7)18-42)52-17-24-29(44)30(45)31(46)32(54-24)35(49)50/h9,20,22-34,42-48H,8,10-19H2,1-7H3,(H,49,50)/t20-,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+,32+,33+,34+,38+,39-,40+,41+/m1/s1 |
| SMILES | CC[C@@H](C)C(=O)OC[C@@]12[C@@H](O)C[C@@H]3C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O |
Properties
| Molecular Formula | C41H66O13 |
|---|---|
| Molecular Weight | 766.97 |
| Exact Mass | 766.45034 |
| Log P (ALogP) | 2.19 |
| TPSA | 223.67 |
| H-Bond Donors / Acceptors | 8 / 12 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.12 |
| NP-likeness | 2.56 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Oleanane triterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
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.