Protubonine A
AlkaPlorer ID: AK053072
Synonym: None
IUPAC Name: (1R,4S,7R,9R)-16-acetyl-9-hydroxy-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Structure
SMILES: CC(=O)N1C2=CC=CC=C2[C@]2(O)C[C@@H]3C(O)=N[C@@H](CC(C)C)C(=O)N3[C@H]12
InChI: InChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1
InChIKey: IQSAULADRNRYOT-ARKSPBFVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus sp. | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 357.41000000000014
TPSA？: 93.44
MolLogP？: 1.5525
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | GI | None | None | 10.1021/np100880b |
| Homo sapiens | K562 | GI | None | None | 10.1021/np100880b |
| Homo sapiens | MDA-MB-231 | GI | None | None | 10.1021/np100880b |
| None | ADMET | GI | None | None | 10.1021/np100880b |
| None | NON-PROTEIN TARGET | GI | None | None | 10.1021/np100880b |