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COCONUT Compound
CNP0134172.1
CNP0134172.1 · C21H32O5 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0134172.1 |
|---|---|
| InChIKey | WKFSJLUSCTXPOR-BZYBLJFLSA-N |
| InChI | InChI=1S/C21H32O5/c1-13-5-8-17-19(2,9-10-21(4,25)20(17,3)12-22)15(13)7-6-14-16(23)11-26-18(14)24/h6,15-17,22-23,25H,1,5,7-12H2,2-4H3/t15-,16-,17+,19+,20+,21-/m1/s1 |
| SMILES | C=C1CC[C@H]2[C@@](C)(CC[C@@](C)(O)[C@@]2(C)CO)[C@@H]1CC=C1C(=O)OC[C@H]1O |
Properties
| Molecular Formula | C21H32O5 |
|---|---|
| Molecular Weight | 364.48 |
| Exact Mass | 364.22497 |
| Log P (ALogP) | 2.35 |
| TPSA | 86.99 |
| H-Bond Donors / Acceptors | 3 / 5 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.41 |
| NP-likeness | 3.31 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
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.