(1~{S},3~{R})-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CNP0298841.1 · C11H13NO4 · View on COCONUT ↗
Identifiers
| IUPAC Name | (1~{S},3~{R})-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
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| COCONUT ID | CNP0298841.1 |
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| InChIKey | DMJYNLHZLIZUQE-YLWLKBPMSA-N |
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| InChI | InChI=1S/C11H13NO4/c1-5-7-4-10(14)9(13)3-6(7)2-8(12-5)11(15)16/h3-5,8,12-14H,2H2,1H3,(H,15,16)/t5-,8+/m0/s1 |
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| SMILES | C[C@@H]1N[C@@H](C(=O)O)CC2=CC(O)=C(O)C=C21 |
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Properties
| Molecular Formula | C11H13NO4 |
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| Molecular Weight | 223.23 |
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| Exact Mass | 223.08446 |
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| Log P (ALogP) | 0.76 |
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| TPSA | 89.79 |
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| H-Bond Donors / Acceptors | 4 / 4 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.53 |
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| NP-likeness | 1.49 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Tyrosine alkaloids |
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| NP Class | |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Tetrahydroisoquinolines |
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| Chemical Subclass | Tetrahydroisoquinolines |
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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.
