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COCONUT Compound
19-Nor-4-hydroxyabieta-8,11,13-trien-7-one
CNP0147516.1 · C19H26O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 19-Nor-4-hydroxyabieta-8,11,13-trien-7-one |
|---|---|
| IUPAC Name | (1~{S},4~{a}~{S},10~{a}~{R})-1-hydroxy-7-isopropyl-1,4~{a}-dimethyl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthren-9-one |
| COCONUT ID | CNP0147516.1 |
| CAS | 57906-31-7 |
| InChIKey | PTQFIYQNKVSVGM-QRVBRYPASA-N |
| InChI | InChI=1S/C19H26O2/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)21/h6-7,10,12,17,21H,5,8-9,11H2,1-4H3/t17-,18-,19+/m1/s1 |
| SMILES | CC(C)C1=CC=C2C(=C1)C(=O)C[C@H]1[C@@](C)(O)CCC[C@]21C |
Properties
| Molecular Formula | C19H26O2 |
|---|---|
| Molecular Weight | 286.42 |
| Exact Mass | 286.19328 |
| Log P (ALogP) | 4.21 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.84 |
| NP-likeness | 1.91 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane 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 (2)
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.