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COCONUT Compound
14-deoxy-12-hydroxyandrographolide
CNP0270153.4 · C20H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 14-deoxy-12-hydroxyandrographolide |
|---|---|
| IUPAC Name | 4-[(1~{S})-2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-2~{H}-furan-5-one |
| COCONUT ID | CNP0270153.4 |
| CAS | 219721-33-2 |
| InChIKey | KHQNSSJNIXVKMK-XWIHJEQYSA-N |
| InChI | InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1 |
| SMILES | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](O)C1=CCOC1=O |
Properties
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.46 |
| Exact Mass | 350.20932 |
| Log P (ALogP) | 1.96 |
| TPSA | 86.99 |
| H-Bond Donors / Acceptors | 3 / 5 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 3.44 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.