6-[(3~{S})-7-hydroxy-8-(3-methylbut-2-enyl)chroman-3-yl]-2,2-dimethyl-chromen-5-ol
CNP0263294.1 · C25H28O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | 6-[(3~{S})-7-hydroxy-8-(3-methylbut-2-enyl)chroman-3-yl]-2,2-dimethyl-chromen-5-ol |
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| COCONUT ID | CNP0263294.1 |
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| InChIKey | PPYSNAHBRHGTLI-QGZVFWFLSA-N |
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| InChI | InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m1/s1 |
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| SMILES | CC(C)=CCC1=C(O)C=CC2=C1OC[C@H](C1=CC=C3OC(C)(C)C=CC3=C1O)C2 |
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Properties
| Molecular Formula | C25H28O4 |
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| Molecular Weight | 392.50 |
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| Exact Mass | 392.19876 |
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| Log P (ALogP) | 5.51 |
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| TPSA | 58.92 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.68 |
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| NP-likeness | 2.69 |
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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 | Pyranoisoflavonoids |
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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.
