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COCONUT Compound
.delta.-Cadinol
CNP0262195.14 · C15H26O · View on COCONUT ↗
2D Structure
Identifiers
| Name | .delta.-Cadinol |
|---|---|
| IUPAC Name | (1~{S},4~{S})-4-isopropyl-1,6-dimethyl-3,4,4~{a},7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-ol |
| COCONUT ID | CNP0262195.14 |
| InChIKey | LHYHMMRYTDARSZ-PPWQZUPISA-N |
| InChI | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1 |
| SMILES | CC1=CC2C(CC1)[C@@](C)(O)CC[C@H]2C(C)C |
Properties
| Molecular Formula | C15H26O |
|---|---|
| Molecular Weight | 222.37 |
| Exact Mass | 222.19837 |
| Log P (ALogP) | 3.78 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 3.14 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Cadinane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Centella asiatica | as “Centella asiatica” in COCONUT |
|---|---|
| Acorus calamus | as “Acorus calamus” in COCONUT |
| Artemisia annua | as “Artemisia annua L.” in COCONUT |
| Daucus carota | as “Daucus carota” in COCONUT |
| Mentha Arvensis | as “Mentha arvensis” in COCONUT |
| Vitex negundo | as “Vitex negundo” 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.