cajanol
CNP0179188.1 · C17H16O6 · View on COCONUT ↗
Identifiers
| Name | cajanol |
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| IUPAC Name | (3~{S})-5-hydroxy-3-(4-hydroxy-2-methoxy-phenyl)-7-methoxy-chroman-4-one |
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| COCONUT ID | CNP0179188.1 |
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| InChIKey | RYYWWFXWFMYKJM-GFCCVEGCSA-N |
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| InChI | InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 |
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| SMILES | COC1=CC(O)=C2C(=O)[C@@H](C3=CC=C(O)C=C3OC)COC2=C1 |
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Properties
| Molecular Formula | C17H16O6 |
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| Molecular Weight | 316.31 |
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| Exact Mass | 316.09469 |
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| Log P (ALogP) | 2.47 |
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| TPSA | 85.22 |
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| H-Bond Donors / Acceptors | 2 / 6 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.90 |
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| NP-likeness | 1.57 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Isoflavonoids |
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| Chemical Subclass | O-methylated isoflavonoids |
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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.
