Licocoumarin A
CNP0322882.0 · C25H26O5 · View on COCONUT ↗
Identifiers
| Name | Licocoumarin A |
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| IUPAC Name | 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one |
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| COCONUT ID | CNP0322882.0 |
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| InChIKey | UAGJZOLUSRCDEP-UHFFFAOYSA-N |
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| InChI | InChI=1S/C25H26O5/c1-14(2)5-8-18-21(26)12-10-17(23(18)28)20-13-16-7-11-22(27)19(9-6-15(3)4)24(16)30-25(20)29/h5-7,10-13,26-28H,8-9H2,1-4H3 |
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| SMILES | CC(C)=CCC1=C(O)C=CC(C2=CC3=CC=C(O)C(CC=C(C)C)=C3OC2=O)=C1O |
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Properties
| Molecular Formula | C25H26O5 |
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| Molecular Weight | 406.48 |
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| Exact Mass | 406.17802 |
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| Log P (ALogP) | 5.59 |
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| TPSA | 90.90 |
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| H-Bond Donors / Acceptors | 3 / 5 |
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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 | 0.38 |
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| NP-likeness | 1.28 |
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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 | Isoflav-3-enes |
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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.
