CNP0077248.3
CNP0077248.3 · C22H32O6 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0077248.3 |
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| InChIKey | BIBPDMPNXWHNPK-UUASQNMZSA-N |
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| InChI | InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6- |
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| SMILES | C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C/C=C1\C(=O)OCC1OC(C)=O |
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Properties
| Molecular Formula | C22H32O6 |
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| Molecular Weight | 392.49 |
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| Exact Mass | 392.21989 |
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| Log P (ALogP) | 2.53 |
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| TPSA | 93.06 |
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| H-Bond Donors / Acceptors | 2 / 6 |
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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 | 0.43 |
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| NP-likeness | 3.14 |
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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.
