1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:02 UTC FDB011522 Sinapoylspermine Alkaloid from Brassica oleracea variety botrytis (cauliflower). Sinapoylspermine is found in brassicas. C21H36N4O4 408.5349 408.27365566 (2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide 70185-65-8 COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7- WBJCGTCMGYUEFL-FPLPWBNLSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds Alkyl aryl ethers Amino acids and derivatives Anisoles Carbonyl compounds Dialkylamines Dimethoxybenzenes Hydrocarbon derivatives Methoxyphenols Monoalkylamines Organic oxides Organopnictogen compounds Phenoxy compounds Styrenes Tertiary carboxylic acid amides Alkyl aryl ether Amine Amino acid or derivatives Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Dimethoxybenzene Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Primary aliphatic amine Primary amine Secondary aliphatic amine Secondary amine Styrene Tertiary carboxylic acid amide logp 1.20 ALOGPS logs -3.94 ALOGPS solubility 4.66e-02 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 8.29 ChemAxon pka_strongest_basic 10.67 ChemAxon iupac (2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide ChemAxon average_mass 408.5349 ChemAxon mono_mass 408.27365566 ChemAxon smiles COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O ChemAxon formula C21H36N4O4 ChemAxon inchi InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7- ChemAxon inchikey WBJCGTCMGYUEFL-FPLPWBNLSA-N ChemAxon polar_surface_area 123.07 ChemAxon refractivity 117.45 ChemAxon polarizability 46.02 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12582 Specdb::CMs 43316 Specdb::CMs 134119 Specdb::CMs 141853 Specdb::MsMs 77799 Specdb::MsMs 77800 Specdb::MsMs 77801 Specdb::MsMs 138009 Specdb::MsMs 138010 Specdb::MsMs 138011 Specdb::MsMs 2263840 Specdb::MsMs 2263841 Specdb::MsMs 2263842 Specdb::MsMs 3074790 Specdb::MsMs 3074791 Specdb::MsMs 3074792 Specdb::NmrOneD 120098 Specdb::NmrOneD 120099 Specdb::NmrOneD 120100 Specdb::NmrOneD 120101 Specdb::NmrOneD 120102 Specdb::NmrOneD 120103 Specdb::NmrOneD 120104 Specdb::NmrOneD 120105 Specdb::NmrOneD 120106 Specdb::NmrOneD 120107 Specdb::NmrOneD 120108 Specdb::NmrOneD 120109 Specdb::NmrOneD 120110 Specdb::NmrOneD 120111 Specdb::NmrOneD 120112 Specdb::NmrOneD 120113 Specdb::NmrOneD 120114 Specdb::NmrOneD 120115 Specdb::NmrOneD 120116 Specdb::NmrOneD 120117 HMDB33479 #<Reference:0x000055ce31a3dcc0> Brassicas Unknown generic 3705