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COCONUT Compound
(2R,4aR,5R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-ylidene-2,3,4,5,6,8a-hexahydronaphthalene-1,7-dione
CNP0412492.2 · C15H22O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2R,4aR,5R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-ylidene-2,3,4,5,6,8a-hexahydronaphthalene-1,7-dione |
|---|---|
| COCONUT ID | CNP0412492.2 |
| InChIKey | VHUWMVDDOUSDKF-HMYIPDOQSA-N |
| InChI | InChI=1S/C15H22O3/c1-8(2)12-11(16)7-10(4)15(18)6-5-9(3)14(17)13(12)15/h9-10,13,18H,5-7H2,1-4H3/t9-,10-,13-,15-/m1/s1 |
| SMILES | CC(C)=C1C(=O)C[C@@H](C)[C@]2(O)CC[C@@H](C)C(=O)[C@@H]12 |
Properties
| Molecular Formula | C15H22O3 |
|---|---|
| Molecular Weight | 250.34 |
| Exact Mass | 250.15689 |
| Log P (ALogP) | 2.28 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 2.49 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cadinane sesquiterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Acorus calamus | as “Acorus calamus” 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.