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batzelladine A

AlkaPlorer ID: AK089099

Synonym: '(+)-Batzelladine A', 'Batzelladine A'

IUPAC Name: 9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Structure

SMILES: CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OCCCCCCCCC[C@H]4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)[C@@H](C)N=C(N1)N23

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InChI: InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1

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InChIKey: WZGMBJKFYVONHF-LJQXCJTBSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Monanchora arbuscula Monanchora Crambeidae Poecilosclerida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 768.1049999999999

TPSA？: 181.25000000000003

MolLogP？: 6.423240000000006

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 HeLa TC50 2.9 uM 10.1021/np900244g
Plasmodium falciparum Plasmodium falciparum IC50 300.0 nM 10.1021/np900244g
None Unchecked Selectivity Index 9.7 None 10.1021/np900244g

Metabolism Information