4,9-dideoxy-seco-PF1233 B carboxylic acid
AlkaPlorer ID: AK012307
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
Structure
SMILES: C=CC(C)(C)C1=C(C[C@H](NC(=O)[C@@H](O)CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C2N1
InChI: InChI=1S/C25H28N2O4/c1-4-25(2,3)22-18(17-12-8-9-13-19(17)26-22)15-20(24(30)31)27-23(29)21(28)14-16-10-6-5-7-11-16/h4-13,20-21,26,28H,1,14-15H2,2-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
InChIKey: PNCQKGVAPWZYRN-SFTDATJTSA-N
Reference
Dioxomorpholines and Derivatives from a Marine-Facultative <i>Aspergillus</i> Species
PubChem CID: 139589767
LOTUS: LTS0017419
NPASS: NPC486660
{NPAtlas: NPA022416
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus sp. MEXU 27854 | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 420.50900000000007
TPSA？: 102.42000000000002
MolLogP？: 3.3470000000000013
Number of H-Donors: 4
Number of H-Acceptors: 3
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 |