Aurilide A
AlkaPlorer ID: AK052698
Synonym: 'Aurilide A'
IUPAC Name: (3S,6S,12R,15S,18R,21E,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Structure
SMILES: CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N=C(O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChI: InChI=1S/C44H75N5O10/c1-17-19-28(10)37-30(12)33(50)21-20-29(11)43(56)59-38(27(9)18-2)39(52)46-36(26(7)8)42(55)49(16)32(22-24(3)4)40(53)47(14)23-34(51)45-35(25(5)6)41(54)48(15)31(13)44(57)58-37/h19-20,24-27,30-33,35-38,50H,17-18,21-23H2,1-16H3,(H,45,51)(H,46,52)/b28-19+,29-20+/t27-,30-,31-,32+,33-,35-,36-,37+,38+/m0/s1
InChIKey: XCPGQUJQUPDEFX-PVMXHTSVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dolabella auricularia | Dolabella | Aplysiidae | Aplysiida | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 834.109
TPSA？: 198.94
MolLogP？: 5.700000000000008
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 0.0024 | ug.mL-1 | 10.1016/j.bmcl.2008.06.035 |