6-[(3~{S})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2,2-dimethyl-chromen-5-ol
CNP0167224.2 · C25H26O4 · View on COCONUT ↗
Identifiers
| IUPAC Name | 6-[(3~{S})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2,2-dimethyl-chromen-5-ol |
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| COCONUT ID | CNP0167224.2 |
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| InChIKey | CJUFYKORDZSOLF-MRXNPFEDSA-N |
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| InChI | InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m1/s1 |
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| SMILES | CC1(C)C=CC2=C(C=CC([C@H]3COC4=C(C=CC5=C4C=CC(C)(C)O5)C3)=C2O)O1 |
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Properties
| Molecular Formula | C25H26O4 |
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| Molecular Weight | 390.48 |
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| Exact Mass | 390.18311 |
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| Log P (ALogP) | 5.48 |
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| TPSA | 47.92 |
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| H-Bond Donors / Acceptors | 1 / 4 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.70 |
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| NP-likeness | 2.09 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | |
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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.
