Hemiasterlin C
AlkaPlorer ID: AK015860
Synonym: '(+)-Hemiasterlin C', '246847-61-0'
IUPAC Name: (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
Structure
SMILES: CN[C@H](C(O)=N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)C)C(C)(C)C1=CN(C)C2=CC=CC=C12
InChI: InChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1
InChIKey: XLMQHOWHUACFMZ-OMZRSGGISA-N
Reference
Cytotoxic and tubulin-interactive hemiasterlins from Auletta sp. and Siphonochalina spp. sponges
PubChem CID: 5470574
LOTUS: LTS0170143
SuperNatural Ⅲ: SN0433445-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Callyspongiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 512.6950000000003
TPSA？: 107.16
MolLogP？: 4.538900000000004
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | IC50 | 0.5 | nM | 10.1021/np020375t |
| Homo sapiens | MCF7 | IC50 | 0.8 | nM | 10.1021/np020375t |