3,4-Didehydroglabridin
CNP0340150.0 · C20H18O4 · View on COCONUT ↗
Identifiers
| Name | 3,4-Didehydroglabridin |
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| IUPAC Name | 4-(8,8-dimethyl-2~{H}-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol |
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| COCONUT ID | CNP0340150.0 |
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| CAS | 214283-58-6 |
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| InChIKey | DGKSRSQXQWIQTH-UHFFFAOYSA-N |
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| InChI | InChI=1S/C20H18O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-10,21-22H,11H2,1-2H3 |
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| SMILES | CC1(C)C=CC2=C(C=CC3=C2OCC(C2=CC=C(O)C=C2O)=C3)O1 |
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Properties
| Molecular Formula | C20H18O4 |
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| Molecular Weight | 322.36 |
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| Exact Mass | 322.12051 |
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| Log P (ALogP) | 4.22 |
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| TPSA | 58.92 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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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 | 0.83 |
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| NP-likeness | 2.42 |
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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.
