CNP0318082.3
CNP0318082.3 · C27H20O12 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0318082.3 |
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| InChIKey | FGLLLJUSIHHQKZ-ZZXKWVIFSA-N |
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| InChI | InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+ |
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| SMILES | O=C(/C=C/C1=CC=C(OC2=CC3=CC(O)=C(O)C=C3OC2=O)C(O)=C1)OC(CC1=CC=C(O)C(O)=C1)C(=O)O |
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Properties
| Molecular Formula | C27H20O12 |
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| Molecular Weight | 536.45 |
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| Exact Mass | 536.09548 |
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| Log P (ALogP) | 3.37 |
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| TPSA | 204.19 |
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| H-Bond Donors / Acceptors | 6 / 11 |
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| Rotatable Bonds | 8 |
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| Lipinski's Rule of 5 Violations | 3 |
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| QED Drug-likeness | 0.08 |
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| NP-likeness | 1.10 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Coumarins |
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| NP Class | Simple coumarins |
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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.
