1.0 2010-04-08 22:14:26 UTC 2019-11-26 03:17:37 UTC FDB019557 Hydroxyhomodestruxin B Constituent of the leaves of Sinapis alba (white mustard). Hydroxyhomodestruxin B is found in herbs and spices. Hydroxyhomodestruxin B C31H53N5O8 623.7812 623.389413697 (3S,6S,9S,16R,21aS)-6-(butan-2-yl)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(sec-butyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone 250250-97-6 [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)CC)N(C)C1=O)[C@@H](C)CC InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t18-,19?,20-,21-,22+,24-,25-/m0/s1 XRVWELKGJFSFHT-IXGPGSPDSA-N belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cyclic depsipeptides Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Aliphatic heteropolycyclic compounds Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Lactams Lactones Macrolactams Macrolide lactams Macrolides and analogues Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyrrolidines Secondary carboxylic acid amides Tertiary alcohols Tertiary carboxylic acid amides Alcohol Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cyclic depsipeptide Hydrocarbon derivative Lactam Lactone Macrolactam Macrolide Macrolide lactam Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrrolidine Secondary carboxylic acid amide Tertiary alcohol Tertiary carboxylic acid amide logp 1.97 ALOGPS logs -4.06 ALOGPS solubility 5.49e-02 g/l ALOGPS logp 0.67 ChemAxon pka_strongest_acidic 2.87 ChemAxon pka_strongest_basic 5.52 ChemAxon iupac (3S,6S,9S,16R,21aS)-6-(butan-2-yl)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone ChemAxon average_mass 623.7812 ChemAxon mono_mass 623.389413697 ChemAxon smiles [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)CC)N(C)C1=O)[C@@H](C)CC ChemAxon formula C31H53N5O8 ChemAxon inchi InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t18-,19?,20-,21-,22+,24-,25-/m0/s1 ChemAxon inchikey XRVWELKGJFSFHT-IXGPGSPDSA-N ChemAxon polar_surface_area 172.64 ChemAxon refractivity 163.23 ChemAxon polarizability 66.1 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81447 Specdb::MsMs 81448 Specdb::MsMs 81449 Specdb::MsMs 142557 Specdb::MsMs 142558 Specdb::MsMs 142559 HMDB39897 #<Reference:0x000055ce2d047468> Herbs and Spices Unknown generic