<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">317950</id>
  <title nil="true"/>
  <common-name>2-[[(2r)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1h-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>3048726</pubchem-id>
  <chemical-formula>C19H21NO7S</chemical-formula>
  <weight>407.4</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-08-29T16:09:37Z</created-at>
  <updated-at type="dateTime">2026-08-29T16:09:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OS(=O)(=O)CC(=O)O)O)C=C1</moldb-smiles>
  <moldb-formula>C19H21NO7S</moldb-formula>
  <moldb-inchi>InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19?/m0/s1</moldb-inchi>
  <moldb-inchikey>FESQVDOEHMLQJE-KTQQKIMGSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">407.1038732</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>-1.3</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM313843</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>2-[[(2r)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1h-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Alkaloids and derivatives</superklass>
  <klass>Erythrina alkaloids</klass>
  <subklass>Erythrinanes</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0268759</sync-id>
  <structure-inchikey>FESQVDOEHMLQJE-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>8000000000800000000004000000200000000000010040000000000000000000000000000000822000000004400000000000000000000100000000000000001000000001000008000004000020000001000100002000010000000000000000010000000040000000100000000000020140000001000000040000100000000048000010000000000000000000000080001000000000080000010000000000000000040000000000080000000000100000000000088000000000000000000000010000002100000000000000000000000000000000600001000004000000000000000000000041008000080400000000000020080000041040000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`������� ������(�������h��������`������� ������`�������`������@(������@h�������@(������@(������@h�������@(�������(������� ������(�������(�������`�������(�������(�������h��������h��������h��������h������������������������(��������	�	
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��������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:23:37Z</structure-indexed-at>
</compound>
