CNP0607302.0
CNP0607302.0 · C26H40O9 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0607302.0 |
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| InChIKey | KXAAQKOAYPGZDQ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(26(18,3)13-28)35-24-22(31)21(30)20(29)17(12-27)34-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3 |
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| SMILES | C=C1CCC2C(C)(CO)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CCC1=CCOC1=O |
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Properties
| Molecular Formula | C26H40O9 |
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| Molecular Weight | 496.60 |
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| Exact Mass | 496.26723 |
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| Log P (ALogP) | 0.82 |
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| TPSA | 145.91 |
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| H-Bond Donors / Acceptors | 5 / 9 |
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| Rotatable Bonds | 7 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.20 |
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| NP-likeness | 3.38 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Diterpenoids |
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| NP Class | Labdane diterpenoids |
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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.
