CNP0529270.1
CNP0529270.1 · C22H22O5 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0529270.1 |
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| InChIKey | MLOIFQIPYKRTPY-KZZDLZNXSA-N |
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| InChI | InChI=1S/C22H22O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-13,25H,14H2,1-3H3/b9-6+,10-7+ |
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| SMILES | COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(OC)=C2)=CC=C1C |
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Properties
| Molecular Formula | C22H22O5 |
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| Molecular Weight | 366.41 |
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| Exact Mass | 366.14672 |
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| Log P (ALogP) | 3.97 |
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| TPSA | 72.83 |
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| H-Bond Donors / Acceptors | 1 / 5 |
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| Rotatable Bonds | 8 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.57 |
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| NP-likeness | 0.60 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Diarylheptanoids |
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| NP Class | Linear diarylheptanoids |
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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.
