Botryllamide A; Monodebromo
AlkaPlorer ID: AK290880
Synonym: Botryllamide C
IUPAC Name: (Z)-N-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide
Structure
SMILES: CO/C(=C\C1=CC=C(O)C=C1)C(O)=N/C=C/C1=CC=C(OC)C(Br)=C1
InChI: InChI=1S/C19H18BrNO4/c1-24-17-8-5-14(11-16(17)20)9-10-21-19(23)18(25-2)12-13-3-6-15(22)7-4-13/h3-12,22H,1-2H3,(H,21,23)/b10-9+,18-12-
InChIKey: UCXFHNQSLPZQNU-IGZKKZBOSA-N
Reference
PubChem CID: 9978531
CAS: 163564-66-7
LOTUS: LTS0023273
SuperNatural Ⅲ: SN0367074-03
NPASS: NPC303993
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Botryllus schlosseri | Botryllus | Styelidae | Stolidobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Botrylloides | Styelidae | Stolidobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 404.2600000000001
TPSA？: 71.28
MolLogP？: 4.778000000000002
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ATP-binding cassette sub-family G member 2 | IC50 | 16400.0 | nM | None |
| Homo sapiens | HCT-116 | IC50 | 28000.0 | nM | 10.1021/np0499618 |