Glabrocoumarin
CNP0293510.0 · C20H16O5 · View on COCONUT ↗
Identifiers
| Name | Glabrocoumarin |
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| IUPAC Name | 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-8-yl)chromen-2-one |
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| COCONUT ID | CNP0293510.0 |
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| CAS | 866021-47-8 |
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| InChIKey | QOWFWSZIEKUOSQ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C20H16O5/c1-20(2)8-7-14-16(22)6-5-13(18(14)25-20)15-9-11-3-4-12(21)10-17(11)24-19(15)23/h3-10,21-22H,1-2H3 |
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| SMILES | CC1(C)C=CC2=C(O)C=CC(C3=CC4=CC=C(O)C=C4OC3=O)=C2O1 |
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Properties
| Molecular Formula | C20H16O5 |
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| Molecular Weight | 336.34 |
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| Exact Mass | 336.09977 |
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| Log P (ALogP) | 4.06 |
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| TPSA | 79.90 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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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 | 0.66 |
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| NP-likeness | 1.91 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Coumarins |
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| NP Class | Simple coumarins |
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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.
