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Viscosin

PubChem CID: 72937

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Compound Synonyms Viscosin, 27127-62-4, UNII-085QZ2A9M9, 085QZ2A9M9, VISCOSIN [MI], (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid, DTXSID40181589, NSC628866, L-ISOLEUCINE, N-((2R)-3-HYDROXY-1-OXODECYL)-L-LEUCYL-D-.ALPHA.-GLUTAMYL-D-ALLOTHREONYL-D-VALYL-L-LEUCYL-D-SERYL-L-LEUCYL-D-SERYL-, (9->3)-LACTONE, (4R)-5-(((3S,6R,9S,12R,15S,18R,21R,22R)-3-((2S)-butan-2-yl)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)amino)-4-(((2S)-2-(((3R)-3-hydroxydecanoyl)amino)-4-methylpentanoyl)amino)-5-oxopentanoic acid, (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-9,15-diisobutyl-18-isopropyl-22-methyl-3-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid, CHEMBL4059769, DTXCID30104080, (4R)-5-(((3S,6R,9S,12R,15S,18R,21R)-3-((2S)-butan-2-yl)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl)amino)-4-(((2S)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl)amino)-5-oxopentanoic acid, (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid, Q27236372, L-ISOLEUCINE, N-((2R)-3-HYDROXY-1-OXODECYL)-L-LEUCYL-D-ALPHA-GLUTAMYL-D-ALLOTHREONYL-D-VALYL-L-LEUCYL-D-SERYL-L-LEUCYL-D-SERYL-, (9->3)-LACTONE, N-[N-[N-[N-[N-[N-[N-[N-[N-[(R)-3-Hydroxy-1-oxodecyl]-L-leucyl]-D-.alpha.-glutamyl]-D-allothreonyl]-D-valyl]-L-leucyl]-D-seryl]-L-leucyl]-D-seryl]-L-isoleucine .upsilon.-lactone
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 386.0
Hydrogen Bond Donor Count 13.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC(C)CCC(C)CCC(C)CCC(C)CCC(C)CCC(C)CC1
Np Classifier Class Cyclic peptides, Depsipeptides, Lipopeptides
Deep Smiles CCCCCCC[C@H]CC=O)N[C@H]C=O)N[C@@H]C=O)N[C@@H][C@@H]C)OC=O)[C@@H]NC=O)[C@@H]CO))NC=O)[C@H]CCC)C)))NC=O)[C@H]NC=O)[C@@H]NC=O)[C@H]NC%22=O)))CC)C)))))CCC)C))))))CO)))))))))))[C@H]CC))C)))))))))CCC=O)O)))))))CCC)C)))))))O
Heavy Atom Count 79.0
Classyfire Class Peptidomimetics
Scaffold Graph Node Level OC1CCOC(O)CNC(O)CNC(O)CNC(O)CNC(O)CNC(O)CN1
Classyfire Subclass Depsipeptides
Isotope Atom Count 0.0
Molecular Complexity 2020.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Veber Rule False
Classyfire Superclass Organic acids and derivatives
Xlogp 5.1
Gsk 4 400 Rule False
Molecular Formula C54H95N9O16
Scaffold Graph Node Bond Level O=C1CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1
Inchi Key QYEWAEAWMXRMHB-YFTUCIGFSA-N
Rotatable Bond Count 27.0
Synonyms viscosin
Functional Groups CC(=O)NC, CC(=O)O, CC(=O)OC, CNC(C)=O, CO
Compound Name Viscosin
Exact Mass 1125.69
Formal Charge 0.0
Monoisotopic Mass 1125.69
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 1126.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35+,36-,37-,38-,39+,40+,43+,44-,45+/m0/s1
Smiles CCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)CC(C)C)CO)CC(C)C)CO)[C@@H](C)CC)C)O
Np Classifier Biosynthetic Pathway Amino acids and Peptides, Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Oligopeptides

  • 1. Outgoing r'ship FOUND_IN to/from Cleome Gynandra (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481
  • 2. Outgoing r'ship FOUND_IN to/from Cleome Viscosa (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9789327275590
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