1.0 2010-04-08 22:11:53 UTC 2025-11-19 00:55:47 UTC FDB015519 N-Methylcalystegine B2 Alkaloid from the roots of Lycium chinense (Chinese boxthorn) N-Methylcalystegine B2 C8H15NO4 189.209 189.100107973 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol 184045-65-6 CN1C2CCC1(O)C(O)C(O)C2O InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3 GZDWTPRPLBRISA-UHFFFAOYSA-N belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropane alkaloids Organic compounds Alkaloids and derivatives Tropane alkaloids Aliphatic heteropolycyclic compounds Azacyclic compounds Cyclic alcohols and derivatives Hemiaminals Hydrocarbon derivatives N-alkylpyrrolidines Organopnictogen compounds Piperidines Polyols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Alkanolamine Azacycle Cyclic alcohol Hemiaminal Hydrocarbon derivative N-alkylpyrrolidine Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Polyol Pyrrolidine Secondary alcohol Tropane alkaloid logp -2.00 ALOGPS logs 0.84 ALOGPS solubility 1.31e+03 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 12.01 ChemAxon pka_strongest_basic 7.31 ChemAxon iupac 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon average_mass 189.209 ChemAxon mono_mass 189.100107973 ChemAxon smiles CN1C2CCC1(O)C(O)C(O)C2O ChemAxon formula C8H15NO4 ChemAxon inchi InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3 ChemAxon inchikey GZDWTPRPLBRISA-UHFFFAOYSA-N ChemAxon polar_surface_area 84.16 ChemAxon refractivity 44.37 ChemAxon polarizability 18.19 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9968 Specdb::CMs 44926 Specdb::CMs 158894 Specdb::MsMs 82752 Specdb::MsMs 82753 Specdb::MsMs 82754 Specdb::MsMs 144207 Specdb::MsMs 144208 Specdb::MsMs 144209 Specdb::MsMs 2736737 Specdb::MsMs 2736738 Specdb::MsMs 2736739 Specdb::MsMs 2969495 Specdb::MsMs 2969496 Specdb::MsMs 2969497 Specdb::NmrOneD 136650 Specdb::NmrOneD 136651 Specdb::NmrOneD 136652 Specdb::NmrOneD 136653 Specdb::NmrOneD 136654 Specdb::NmrOneD 136655 Specdb::NmrOneD 136656 Specdb::NmrOneD 136657 Specdb::NmrOneD 136658 Specdb::NmrOneD 136659 Specdb::NmrOneD 136660 Specdb::NmrOneD 136661 Specdb::NmrOneD 136662 Specdb::NmrOneD 136663 Specdb::NmrOneD 136664 Specdb::NmrOneD 136665 Specdb::NmrOneD 136666 Specdb::NmrOneD 136667 Specdb::NmrOneD 136668 Specdb::NmrOneD 136669 HMDB36604 #<Reference:0x00007f093c11adb8>