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COCONUT Compound
(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{S},12~{a}~{S},14~{b}~{R})-10,14~{b}-dihydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12-dodecahydropicene-2-carboxylic acid
CNP0246468.2 · C30H46O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{S},12~{a}~{S},14~{b}~{R})-10,14~{b}-dihydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12-dodecahydropicene-2-carboxylic acid |
|---|---|
| COCONUT ID | CNP0246468.2 |
| InChIKey | FCVHQYZUEPQNJU-ZTLBQWMASA-N |
| InChI | InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22-,25+,26-,27+,28-,29-,30+/m1/s1 |
| SMILES | CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@]43O)[C@@]2(C)CC[C@@H]1O |
Properties
| Molecular Formula | C30H46O5 |
|---|---|
| Molecular Weight | 486.69 |
| Exact Mass | 486.33452 |
| Log P (ALogP) | 5.53 |
| TPSA | 94.83 |
| H-Bond Donors / Acceptors | 3 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.45 |
| NP-likeness | 3.03 |
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.