1.0 2010-04-08 22:10:59 UTC 2025-11-19 00:39:12 UTC FDB013925 Avenestergenin A1 Aglycone from oat root. Avenestergenin A1 is found in cereals and cereal products. Avenestergenin A1 C38H55NO7 637.8458 637.397853119 2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate 2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-tetradecahydro-1H-picen-3-yl 2-(methylamino)benzoate 90578-35-1 CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3 DESUBBPDSFNHTF-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic homopolycyclic compounds Aldehydes Amino acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxosteroids Phenylalkylamines Primary alcohols Secondary alcohols Secondary alkylarylamines Vinylogous amides 2-oxosteroid Alcohol Aldehyde Amine Amino acid or derivatives Aminobenzoic acid or derivatives Aniline or substituted anilines Aromatic homopolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxosteroid Phenylalkylamine Primary alcohol Secondary alcohol Secondary aliphatic/aromatic amine Secondary amine Steroid Triterpenoid Vinylogous amide logp 4.64 ALOGPS logs -5.79 ALOGPS solubility 1.03e-03 g/l ALOGPS melting_point Mp 210-211° logp 4.79 ChemAxon pka_strongest_acidic 14.27 ChemAxon pka_strongest_basic 2.13 ChemAxon iupac 2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate ChemAxon average_mass 637.8458 ChemAxon mono_mass 637.397853119 ChemAxon smiles CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C ChemAxon formula C38H55NO7 ChemAxon inchi InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3 ChemAxon inchikey DESUBBPDSFNHTF-UHFFFAOYSA-N ChemAxon polar_surface_area 133.16 ChemAxon refractivity 177.34 ChemAxon polarizability 73 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 596431 Specdb::CMs 596432 Specdb::CMs 596433 Specdb::CMs 596434 Specdb::CMs 596435 Specdb::CMs 596436 Specdb::CMs 596437 Specdb::CMs 596438 Specdb::CMs 596439 Specdb::CMs 596440 Specdb::CMs 596441 Specdb::CMs 596442 Specdb::CMs 596443 Specdb::CMs 596444 Specdb::CMs 596445 Specdb::CMs 596446 Specdb::CMs 596447 Specdb::CMs 596448 Specdb::CMs 596449 Specdb::CMs 596450 Specdb::CMs 596451 Specdb::CMs 596452 Specdb::CMs 596453 Specdb::CMs 596454 Specdb::CMs 596455 Specdb::MsMs 77208 Specdb::MsMs 77209 Specdb::MsMs 77210 Specdb::MsMs 137280 Specdb::MsMs 137281 Specdb::MsMs 137282 Specdb::MsMs 2395959 Specdb::MsMs 2395960 Specdb::MsMs 2395961 Specdb::MsMs 2539661 Specdb::MsMs 2539662 Specdb::MsMs 2539663 HMDB35264 #<Reference:0x000055ce31cd1b58> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic