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COCONUT Compound
18a-Glycyrrhetic acid
CNP0264563.9 · C30H46O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 18a-Glycyrrhetic acid |
|---|---|
| IUPAC Name | (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-hydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carboxylic acid |
| COCONUT ID | CNP0264563.9 |
| CAS | 1449-05-4 |
| InChIKey | MPDGHEJMBKOTSU-NFYGSHHYSA-N |
| InChI | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1 |
| SMILES | CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O |
Properties
| Molecular Formula | C30H46O4 |
|---|---|
| Molecular Weight | 470.69 |
| Exact Mass | 470.33961 |
| Log P (ALogP) | 6.41 |
| TPSA | 74.60 |
| H-Bond Donors / Acceptors | 2 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.46 |
| NP-likeness | 3.18 |
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
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.