Calamusin H
CNP0198450.1 · C15H22O3 · View on COCONUT ↗
Identifiers
| Name | Calamusin H |
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| IUPAC Name | (1~{S},2~{R},4~{R})-8-isopropyl-2,5-dimethyl-tetralin-1,2,4-triol |
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| COCONUT ID | CNP0198450.1 |
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| InChIKey | CFKUXGMWJIWBHI-BYCMXARLSA-N |
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| InChI | InChI=1S/C15H22O3/c1-8(2)10-6-5-9(3)12-11(16)7-15(4,18)14(17)13(10)12/h5-6,8,11,14,16-18H,7H2,1-4H3/t11-,14+,15-/m1/s1 |
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| SMILES | CC1=CC=C(C(C)C)C2=C1[C@H](O)C[C@@](C)(O)[C@H]2O |
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Properties
| Molecular Formula | C15H22O3 |
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| Molecular Weight | 250.34 |
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| Exact Mass | 250.15689 |
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| Log P (ALogP) | 2.34 |
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| TPSA | 60.69 |
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| H-Bond Donors / Acceptors | 3 / 3 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.72 |
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| NP-likeness | 1.60 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Cadinane sesquiterpenoids |
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| Chemical Superclass | Lipids and lipid-like molecules |
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| Chemical Class | Prenol lipids |
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| Chemical Subclass | Sesquiterpenoids |
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Reported in GR-MAPs Plants
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.
