CHEBI:188717 - TX1-85-3

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name TX1-85-3
ChEBI ID CHEBI:188717
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H38N8O3
Net Charge 0
Average Mass 582.709
Monoisotopic Mass 582.30669
InChI InChI=1S/C32H38N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h4-9,14,19-20,23-24H,3,10-13,15-18H2,1-2H3,(H,36,42)(H2,33,34,35)
InChIKey BGJVGAPKEVEYNN-UHFFFAOYSA-N
SMILES O=C(N1CCN(C2CCC(N3N=C(C=4C3=NC=NC4N)C5=CC(NC(=O)CC)=C(OC6=CC=CC=C6)C=C5)CC2)CC1)C
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
ChEBI Ontology
Outgoing TX1-85-3 (CHEBI:188717) is a aromatic amide (CHEBI:62733)
IUPAC Name
N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]propanamide
Manual Xref Database
32674413 ChemSpider
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