CNP0315563.1
CNP0315563.1 · C19H28O8 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0315563.1 |
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| InChIKey | PCWLZMIAWSKQEO-HCXYKTFWSA-N |
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| InChI | InChI=1S/C19H28O8/c1-11(2)8-15(22)26-18-16-13(6-7-19(16,10-20)24-5)14(9-25-12(3)21)17(23-4)27-18/h6-7,11,16-18,20H,8-10H2,1-5H3/t16-,17+,18-,19+/m1/s1 |
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| SMILES | CO[C@H]1O[C@@H](OC(=O)CC(C)C)[C@H]2C(=C1COC(C)=O)C=C[C@@]2(CO)OC |
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Properties
| Molecular Formula | C19H28O8 |
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| Molecular Weight | 384.43 |
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| Exact Mass | 384.17842 |
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| Log P (ALogP) | 1.33 |
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| TPSA | 100.52 |
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| H-Bond Donors / Acceptors | 1 / 8 |
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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 | 0.63 |
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| NP-likeness | 2.16 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Monoterpenoids |
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| NP Class | Iridoids monoterpenoids |
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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.
