Preferred name
Adrenochrome
Synonyms
Adraxone ()
P&D ID
PD037978
CAS
54-06-8
Tags
available
natural product
Structure
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
5
6.65
TDP1 Tyrosyl-DNA phosphodiesterase 1
BIOCHEM 12.6x
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
5
Activation of AMPK downstream of NMDARs
MAPT
Caspase-mediated cleavage of cytoskeletal proteins
MAPT
Nonhomologous End-Joining (NHEJ)
TDP1
Nuclear Receptor transcription pathway
THRB
SUMOylation of intracellular receptors
THRB
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
2
MedChem Express Bioactive Compound Library
ReFrame library
1
MedChem Express Bioactive Compound Library
17
ChEMBL CHEMBL1314174
PubChem 5898
ACToR 54-06-8
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
(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
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
(extracted from source data)
