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name Structure Reference Source Properties Activities Metabolism

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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: AK030887

Synonym: None

IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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/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

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InChI: InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12+/t21-,22+,26+,27-,28+,31+,35+,36+/m1/s1

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InChIKey: RJIVUFYDGYNSNE-IZKDVACGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Colubrina texensis Colubrina Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 720.26

TPSA？: 159.96

MolLogP？: 4.374900000000004

Number of H-Donors: 2

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB ED50 3.6e-06 ug ml-1 10.1021/jm00199a006
Homo sapiens Tubulin Inhibition nan % 10.1021/jm00199a006
Mus musculus Mus musculus Activity -1.3 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity -0.9 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity 0.0 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity 0.1 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity 0.3 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity 0.4 g 10.1021/jm00199a006
Mus musculus Mus musculus Activity nan None 10.1021/jm00199a006
Mus musculus P388 T/C 80.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 120.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 125.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 145.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 155.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 165.0 % 10.1021/jm00199a006
Mus musculus P388 T/C 190.0 % 10.1021/jm00199a006
None NON-PROTEIN TARGET Activity 1.0 nM 10.1021/jm00199a006

Metabolism Information