Isoauroside
CNP0126567.2 · C16H14O6 · View on COCONUT ↗
Identifiers
| Name | Isoauroside |
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| IUPAC Name | (2~{R},3~{S})-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one |
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| COCONUT ID | CNP0126567.2 |
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| CAS | 35815-06-6 |
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| InChIKey | LZLGHWHSUZVUFZ-HZPDHXFCSA-N |
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| InChI | InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16-/m1/s1 |
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| SMILES | COC1=CC(O)=C2C(=O)[C@@H](O)[C@@H](C3=CC=C(O)C=C3)OC2=C1 |
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Properties
| Molecular Formula | C16H14O6 |
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| Molecular Weight | 302.28 |
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| Exact Mass | 302.07904 |
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| Log P (ALogP) | 1.78 |
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| TPSA | 96.22 |
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| H-Bond Donors / Acceptors | 3 / 6 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.78 |
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| NP-likeness | 1.90 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Dihydroflavonols |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | O-methylated flavonoids |
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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.
