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Adrenochrome (PD037978, RPHLQSHHTJORHI-UHFFFAOYSA-N) Compounds Compound Sets Custom Sets Help News Login PD037978 Adrenochrome Structure search Structure Type identitysimilaritysubstructure Similarity [%] similarity [0 - 100%] SEARCH General Structure formats Protein targets Target pathways References Compound Sets Available from External IDs Properties Structural alerts Custom attributes Source data General Preferred name Adrenochrome Synonyms Adraxone () P&D ID PD037978 CAS 54-06-8 Tags available natural product Structure PD037978 Adrenochrome RO5 MW 179.06HBA 4HBD 1RB 0LOGP -0.75 2 2 2 5 Structure formats SMILES CN1CC(O)C2=CC(=O)C(=O)C=C21 InChI InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3 InChIkey RPHLQSHHTJORHI-UHFFFAOYSA-N MOL Adrenochrome RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 2 1 0 13 6 1 0 M END > <ID> PD037978 > <Name> Adrenochrome Protein targets 5 6.65 TDP1 Tyrosyl-DNA phosphodiesterase 1 BIOCHEM 12.6x 1 1 5.55 RECQL ATP-dependent DNA helicase Q1 0 1 5.25 MAPT Microtubule-associated protein tau 2 1 5.25 FFP 4'-phosphopantetheinyl transferase ffp 0 1 4.3 THRB Thyroid hormone receptor beta 2 1 Target pathways 5 Activation of AMPK downstream of NMDARs R-HSA-9619483 MAPTCaspase-mediated cleavage of cytoskeletal proteins R-HSA-264870 MAPTNonhomologous End-Joining (NHEJ) R-HSA-5693571 TDP1Nuclear Receptor transcription pathway R-HSA-383280 THRBSUMOylation of intracellular receptors R-HSA-4090294 THRB References 2 Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity (dataset) PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] AID 2597 Compound Sets 2 MedChem Express Bioactive Compound Library HY-116513 ReFrame library Available from 1 MedChem Express Bioactive Compound Library HY-116513 External IDs 17 ChEMBL CHEMBL1314174 PubChem 5898 ACToR 54-06-8 Brenda 76004 15613 ChEBI 166544 ChemicalBook CB5725519 COCONUT CNP0284527 eMolecules 534401 FDA SRS 70G54NQL71 Global Substance Registration System aa35b9a3-e745-4... HMDB HMDB0012884 IBM NIH 1BB6E74FBADEA03... Nikkaji J26.084C PubChem TPS 15487248 Recon CE5536 SureChEMBL SCHEMBL61927 Properties (calculated by RDKit ) Molecular Weight 179.06 Hydrogen Bond Acceptors 4 Hydrogen Bond Donors 1 Rotatable Bonds 0 Ring Count 2 Aromatic Ring Count 0 cLogP -0.75 TPSA 57.61 Fraction CSP3 0.33 Chiral centers 1.0 Largest ring 6.0 Structural alerts 2 quinone_D(2) [#6]-1(-[#6]=,:[#6]-[#6]=,:[#6]-[#6]-1=[!#6&!#1])=[!#6&!#1] PAINS Family C imine_one_A(321) [#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])] PAINS Family A Custom attributes (extracted from source data) Source data LOADING... 2016 - 2023 P&D portal 02.2023 (released 05-10-2023) License Disclaimer Contact