DTXSID401317422
CNP0242322.1 · C28H24O12 · View on COCONUT ↗
Identifiers
| Name | DTXSID401317422 |
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| IUPAC Name | (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-[4-[(~{Z})-2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl-vinyloxy]-3-hydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid |
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| COCONUT ID | CNP0242322.1 |
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| CAS | 127498-36-6 |
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| InChIKey | JRSJLGASDWZQGF-FOWWGYAWSA-N |
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| InChI | InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-/t24-/m1/s1 |
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| SMILES | COC(=O)/C(=C/C1=CC=C(O)C(O)=C1)OC1=CC=C(/C=C/C(=O)O[C@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C=C1O |
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Properties
| Molecular Formula | C28H24O12 |
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| Molecular Weight | 552.49 |
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| Exact Mass | 552.12678 |
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| Log P (ALogP) | 3.06 |
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| TPSA | 200.28 |
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| H-Bond Donors / Acceptors | 6 / 11 |
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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 | 0.09 |
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| NP-likeness | 1.14 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Phenylpropanoids (C6-C3) |
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| NP Class | Cinnamic acids and derivatives |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Cinnamic acids and derivatives |
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| Chemical Subclass | Hydroxycinnamic acids and derivatives |
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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.
