CNP0607875.0
CNP0607875.0 · C48H80O18 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0607875.0 |
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| InChIKey | JRARKNJRSXKZKU-UHFFFAOYSA-N |
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| InChI | InChI=1S/C48H80O18/c1-43(2)14-15-48(21-62-41-38(59)35(56)32(53)25(19-50)64-41)23(16-43)22-8-9-28-45(5)12-11-30(44(3,4)27(45)10-13-46(28,6)47(22,7)17-29(48)51)66-42-39(60)36(57)33(54)26(65-42)20-61-40-37(58)34(55)31(52)24(18-49)63-40/h8,23-42,49-60H,9-21H2,1-7H3 |
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| SMILES | CC1(C)CCC2(COC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
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Properties
| Molecular Formula | C48H80O18 |
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| Molecular Weight | 945.15 |
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| Exact Mass | 944.53447 |
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| Log P (ALogP) | -0.42 |
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| TPSA | 298.14 |
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| H-Bond Donors / Acceptors | 12 / 18 |
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| Rotatable Bonds | 10 |
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| Lipinski's Rule of 5 Violations | 3 |
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| QED Drug-likeness | 0.10 |
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| NP-likeness | 2.29 |
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Classification
| NP Pathway | Terpenoids |
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| NP Superclass | Triterpenoids |
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| NP Class | Oleanane triterpenoids |
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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.
