CNP0403953.3
CNP0403953.3 · C24H30O7 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0403953.3 |
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| InChIKey | AMJJANYYVNEPRW-XYOKQWHBSA-N |
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| InChI | InChI=1S/C24H30O7/c1-8-12(4)22(27)31-24(7)19-16(29-21(26)11(2)3)10-14(6)17-15(25)9-13(5)18(17)20(19)30-23(24)28/h8-9,11,16,18-20H,10H2,1-7H3/b12-8+ |
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| SMILES | C/C=C(\C)C(=O)OC1(C)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OC(=O)C(C)C)C21 |
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Properties
| Molecular Formula | C24H30O7 |
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| Molecular Weight | 430.50 |
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| Exact Mass | 430.19915 |
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| Log P (ALogP) | 3.23 |
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| TPSA | 95.97 |
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| H-Bond Donors / Acceptors | 0 / 7 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.38 |
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| NP-likeness | 2.89 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Sesquiterpenoids |
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| NP Class | Guaiane sesquiterpenoids |
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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.
