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COCONUT Compound
ABIESADINE N
CNP0124413.1 · C21H30O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | ABIESADINE N |
|---|---|
| IUPAC Name | (1~{R},4~{a}~{S},10~{a}~{R})-7-(1-methoxy-1-methyl-ethyl)-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid |
| COCONUT ID | CNP0124413.1 |
| InChIKey | QBAITYMIZWFOLG-DUXKGJEZSA-N |
| InChI | InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1 |
| SMILES | COC(C)(C)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C |
Properties
| Molecular Formula | C21H30O3 |
|---|---|
| Molecular Weight | 330.47 |
| Exact Mass | 330.21949 |
| Log P (ALogP) | 4.66 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.88 |
| NP-likeness | 2.10 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Podocarpane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Asparagus racemosus | as “Asparagus racemosus” in COCONUT |
|---|
References (4)
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.