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Seco-PF1233 B carboxylic acid

AlkaPlorer ID: AK012286

Synonym: None

IUPAC Name: (2S)-3-[(3S)-7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoic acid

Structure

SMILES: C=CC(C)(C)[C@]1(C[C@H](N=C(O)[C@@H](O)CC2=CC=CC=C2)C(=O)O)C(O)=NC2=C(O)C=CC=C21

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InChI: InChI=1S/C25H28N2O6/c1-4-24(2,3)25(16-11-8-12-18(28)20(16)27-23(25)33)14-17(22(31)32)26-21(30)19(29)13-15-9-6-5-7-10-15/h4-12,17,19,28-29H,1,13-14H2,2-3H3,(H,26,30)(H,27,33)(H,31,32)/t17-,19-,25-/m0/s1

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InChIKey: TXVLBRMNUYNGCT-KMEZTADASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus sp. MEXU 27854 Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 452.5070000000002

TPSA？: 142.94000000000003

MolLogP？: 3.8472000000000017

Number of H-Donors: 5

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 Activity nan None 10.1021/acs.jnatprod.7b00331
Homo sapiens A549 IC50 50000.0 nM 10.1021/acs.jnatprod.7b00331
Homo sapiens A549 Inhibition nan % 10.1021/acs.jnatprod.7b00331
Homo sapiens HCT-116 IC50 50000.0 nM 10.1021/acs.jnatprod.7b00331
Homo sapiens MDA-MB-231 Activity nan None 10.1021/acs.jnatprod.7b00331
Homo sapiens MDA-MB-231 IC50 50000.0 nM 10.1021/acs.jnatprod.7b00331
Homo sapiens MDA-MB-231 Inhibition nan % 10.1021/acs.jnatprod.7b00331
Homo sapiens SAOS-2 Activity nan None 10.1021/acs.jnatprod.7b00331
Homo sapiens U2OS Activity nan None 10.1021/acs.jnatprod.7b00331
Homo sapiens U2OS IC50 50000.0 nM 10.1021/acs.jnatprod.7b00331
None Unchecked Activity nan None 10.1021/acs.jnatprod.7b00331
None Unchecked Inhibition nan % 10.1021/acs.jnatprod.7b00331

Metabolism Information