188111-68-4
AlkaPlorer ID: AK069421
Synonym: None
IUPAC Name: 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-7,8-dihydroxychromeno[3,4-b]pyrrol-4-one
Structure
SMILES: O=C1OC2=CC(O)=C(O)C=C2C2=C1N(CCC1=CC=C(O)C(O)=C1)C=C2C1=CC=C(O)C(O)=C1
InChI: InChI=1S/C25H19NO8/c27-16-3-1-12(7-18(16)29)5-6-26-11-15(13-2-4-17(28)19(30)8-13)23-14-9-20(31)21(32)10-22(14)34-25(33)24(23)26/h1-4,7-11,27-32H,5-6H2
InChIKey: KXHHKZGXANWIJQ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 461.4260000000001
TPSA？: 156.51999999999998
MolLogP？: 3.891000000000002
Number of H-Donors: 6
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 12000.0 | nM | 10.1016/j.ejmech.2020.113034 |
| Homo sapiens | HCT-116/VM46 | IC50 | 60000.0 | nM | 10.1016/j.ejmech.2020.113034 |
| Mus musculus | L1210 | IC50 | 10000.0 | nM | 10.1016/j.ejmech.2020.113034 |