P-hydroxyphenylthaxtomin A
AlkaPlorer ID: AK325739
Synonym: None
IUPAC Name: (3R,6S)-3-hydroxy-3-[(4-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
Structure
SMILES: CN1C(=O)[C@](O)(CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H]1CC1=CNC2=CC=CC([N+](=O)[O-])=C12
InChI: InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-4-3-5-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-8-15(27)9-7-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1
InChIKey: KDCUAPBLIKCUCK-PGRDOPGGSA-N
Source
Properties Information
Molecule Weight: 438.44000000000017
TPSA？: 140.01000000000002
MolLogP？: 1.5544999999999989
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Agrostis stolonifera var. palustris | Agrostis stolonifera var. palustris | Activity | nan | None | 10.1021/jf0012998 |
| Agrostis stolonifera var. palustris | Agrostis stolonifera var. palustris | I50 | 100.0 | ppb | 10.1021/jf0012998 |
| Arabidopsis thaliana | Arabidopsis thaliana | GI | nan | None | 10.1021/jf0012998 |
| Arabidopsis thaliana | Arabidopsis thaliana | I50 | 190.0 | ppb | 10.1021/jf0012998 |