34312-81-7
CNP0376468.1 · C10H11NO4 · View on COCONUT ↗
Identifiers
| Name | 34312-81-7 |
|---|
| IUPAC Name | (3~{S})-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
|---|
| COCONUT ID | CNP0376468.1 |
|---|
| InChIKey | UIPNPFUNPXYKGP-ZETCQYMHSA-N |
|---|
| InChI | InChI=1S/C10H11NO4/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13/h2-3,7,11-13H,1,4H2,(H,14,15)/t7-/m0/s1 |
|---|
| SMILES | O=C(O)[C@@H]1CC2=CC(O)=C(O)C=C2CN1 |
|---|
Properties
| Molecular Formula | C10H11NO4 |
|---|
| Molecular Weight | 209.20 |
|---|
| Exact Mass | 209.06881 |
|---|
| Log P (ALogP) | 0.20 |
|---|
| TPSA | 89.79 |
|---|
| H-Bond Donors / Acceptors | 4 / 4 |
|---|
| Rotatable Bonds | 1 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.50 |
|---|
| NP-likeness | 1.06 |
|---|
Classification
| NP Pathway | Alkaloids |
|---|
| NP Superclass | Tyrosine alkaloids |
|---|
| NP Class | |
|---|
| Chemical Superclass | Organoheterocyclic compounds |
|---|
| Chemical Class | Tetrahydroisoquinolines |
|---|
| Chemical Subclass | Tetrahydroisoquinolines |
|---|
Reported in GR-MAPs Plants
| Mucuna pruriens |
as “Mucuna pruriens; Mucuna pruriens var. utilis” in COCONUT |
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.
