CNP0318064.4
CNP0318064.4 · C45H42O10 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0318064.4 |
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| InChIKey | MEJLVLSNRYLDSG-MDCVPAOJSA-N |
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| InChI | InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- |
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| SMILES | CC(C)=CCC1=CC(C(=O)C2(C3=CC(O)=C(O)C=C3/C=C3\OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)OC3=CC(O)=C(CC=C(C)C)C=C3C2=O)=CC=C1O |
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Properties
| Molecular Formula | C45H42O10 |
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| Molecular Weight | 742.82 |
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| Exact Mass | 742.27780 |
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| Log P (ALogP) | 8.71 |
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| TPSA | 170.82 |
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| H-Bond Donors / Acceptors | 5 / 10 |
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| Rotatable Bonds | 10 |
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| Lipinski's Rule of 5 Violations | 2 |
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| QED Drug-likeness | 0.03 |
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| NP-likeness | 0.89 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Aurones |
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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.
