(1S,2R,3S,5S,6S,15R,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N,2-dimethylpropanamido)propanoate
AlkaPlorer ID: AK390527
Synonym: None
IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate
Structure
SMILES: COC1=C(Cl)C2=CC(=C1)C(OC)/C(C)=C/C=C/[C@H](OC)[C@@]1(O)C[C@H](OC(O)=N1)[C@@H](C)[C@@H]1O[C@@]1(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)CC(=O)N2C
InChI: InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27+,28+,31?,32+,36+,37+/m1/s1
InChIKey: GNTFDQQBHGBGMN-SVKFYDQHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mallotus nudiflorus | Mallotus | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 750.286
TPSA？: 169.19000000000003
MolLogP？: 4.519900000000003
Number of H-Donors: 2
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | ED50 | 1.0 | 10'-3 ug/ml | 10.1021/np50029a012 |
| Mus musculus | P388 | T/C | 131.0 | % | 10.1021/np50029a012 |