CNP0147302.8
CNP0147302.8 · C26H30O13 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0147302.8 |
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| InChIKey | VMMVZVPAYFZNBM-FPYGCLRLSA-N |
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| InChI | InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+ |
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| SMILES | O=C(/C=C/C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C=C1)C1=CC=C(O)C=C1O |
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Properties
| Molecular Formula | C26H30O13 |
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| Molecular Weight | 550.51 |
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| Exact Mass | 550.16864 |
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| Log P (ALogP) | -1.36 |
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| TPSA | 215.83 |
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| H-Bond Donors / Acceptors | 8 / 13 |
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| Rotatable Bonds | 9 |
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| Lipinski's Rule of 5 Violations | 3 |
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| QED Drug-likeness | 0.13 |
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| NP-likeness | 1.95 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Chalcones |
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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.
