CNP0265307.2
CNP0265307.2 · C22H30O5 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0265307.2 |
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| InChIKey | HEUIVINVBVPWCU-HJKBJPMPSA-N |
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| InChI | InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3/t17-,18+,19?,22-/m0/s1 |
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| SMILES | CCO[C@H]1C2=CC(C(C)C)=C(O)C(O)=C2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O |
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Properties
| Molecular Formula | C22H30O5 |
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| Molecular Weight | 374.48 |
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| Exact Mass | 374.20932 |
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| Log P (ALogP) | 4.30 |
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| TPSA | 75.99 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.61 |
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| NP-likeness | 2.51 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Diterpenoids |
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| NP Class | Abietane 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.
