(2~{R})-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-8-(5-methylhex-4-enyl)chroman-4-one
CNP0259965.1 · C27H30O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{R})-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-8-(5-methylhex-4-enyl)chroman-4-one |
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| COCONUT ID | CNP0259965.1 |
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| InChIKey | GMOCXMGQQZXIKU-RUZDIDTESA-N |
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| InChI | InChI=1S/C27H30O4/c1-17(2)7-5-6-8-20-22(28)11-10-21-23(29)16-25(30-26(20)21)18-9-12-24-19(15-18)13-14-27(3,4)31-24/h7,9-15,25,28H,5-6,8,16H2,1-4H3/t25-/m1/s1 |
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| SMILES | CC(C)=CCCCC1=C(O)C=CC2=C1O[C@@H](C1=CC=C3OC(C)(C)C=CC3=C1)CC2=O |
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Properties
| Molecular Formula | C27H30O4 |
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| Molecular Weight | 418.53 |
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| Exact Mass | 418.21441 |
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| Log P (ALogP) | 6.57 |
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| TPSA | 55.76 |
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| H-Bond Donors / Acceptors | 1 / 4 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.44 |
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| NP-likeness | 2.37 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Pyranoflavonoids |
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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.
