Dinordehydrobatzelladine B
AlkaPlorer ID: AK000312
Synonym: None
IUPAC Name: 7-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]heptyl (1S,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carboxylate;chloride
Structure
SMILES: CCCCCCC[C@@H]1C[C@@H]2CCC3=[N+]2C(=NC(=C3C(=O)OCCCCCCC[C@@H]4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C)N1.[Cl-]
InChI: InChI=1S/C38H61N9O4.ClH/c1-3-4-5-7-10-16-27-25-28-19-20-31-32(26(2)43-38(44-27)47(28)31)34(48)50-23-13-9-6-8-11-17-29-33(30-18-15-22-46(30)37(41)45-29)35(49)51-24-14-12-21-42-36(39)40;/h27-29H,3-25H2,1-2H3,(H6,39,40,41,42,45);1H/t27-,28+,29-;/m1./s1
InChIKey: STLJTXDDSWZXCQ-YFRLFCAZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanchora arbuscula | Monanchora | Crambeidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 744.4259999999998
TPSA？: 187.42000000000004
MolLogP？: 1.854520000000007
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 7900.0 | nM | 10.1021/np900244g |
| Homo sapiens | A549 | LC50 | 14000.0 | nM | 10.1021/np900244g |
| Homo sapiens | A549 | TGI | 14000.0 | nM | 10.1021/np900244g |
| Homo sapiens | HT-29 | GI50 | 6200.0 | nM | 10.1021/np900244g |
| Homo sapiens | HT-29 | LC50 | 14000.0 | nM | 10.1021/np900244g |
| Homo sapiens | HT-29 | TGI | 14000.0 | nM | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | GI50 | nan | None | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | LC50 | nan | None | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | TGI | nan | None | 10.1021/np900244g |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 800.0 | nM | 10.1021/np900244g |