CNP0163394.1
CNP0163394.1 · C21H20O7 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0163394.1 |
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| InChIKey | UCKSAYIMWMIZQJ-QDEBKDIKSA-N |
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| InChI | InChI=1S/C21H20O7/c1-11(9-22)3-5-13-15(23)8-17(25)19-20(26)14(10-28-21(13)19)12-4-6-18(27-2)16(24)7-12/h3-4,6-8,10,22-25H,5,9H2,1-2H3/b11-3+ |
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| SMILES | COC1=CC=C(C2=COC3=C(C/C=C(\C)CO)C(O)=CC(O)=C3C2=O)C=C1O |
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Properties
| Molecular Formula | C21H20O7 |
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| Molecular Weight | 384.38 |
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| Exact Mass | 384.12090 |
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| Log P (ALogP) | 3.07 |
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| TPSA | 120.36 |
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| H-Bond Donors / Acceptors | 4 / 7 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.50 |
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| NP-likeness | 1.96 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavones |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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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.
