1.0 2010-04-08 22:09:37 UTC 2019-11-26 03:04:52 UTC FDB011383 Dehydroaporheine Alkaloid from Nelumbo nucifera (East India lotus) and Papaver rhoeas (corn poppy). Dehydroaporheine is found in coffee and coffee products and root vegetables. 6a,7-Didehydroaporheine Dehydroaporheine Dehydroremerine C18H15NO2 277.3172 277.110278729 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaene 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaene 36285-03-7 CN1CCC2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 YUWBTKIVDAWQHK-UHFFFAOYSA-N belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Aporphines Organic compounds Alkaloids and derivatives Aporphines Aromatic heteropolycyclic compounds Acetals Aralkylamines Azacyclic compounds Benzodioxoles Benzoquinolines Dialkylarylamines Hydrocarbon derivatives Naphthalenes Organopnictogen compounds Oxacyclic compounds Phenanthrenes and derivatives Acetal Amine Aporphine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Benzoquinoline Dialkylarylamine Hydrocarbon derivative Naphthalene Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthrene Quinoline Tertiary aliphatic/aromatic amine Tertiary amine logp 3.80 ALOGPS logs -4.30 ALOGPS solubility 1.39e-02 g/l ALOGPS melting_point Mp 88-89° logp 3.72 ChemAxon pka_strongest_basic 4.67 ChemAxon iupac 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaene ChemAxon average_mass 277.3172 ChemAxon mono_mass 277.110278729 ChemAxon smiles CN1CCC2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 ChemAxon formula C18H15NO2 ChemAxon inchi InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 ChemAxon inchikey YUWBTKIVDAWQHK-UHFFFAOYSA-N ChemAxon polar_surface_area 21.7 ChemAxon refractivity 82.46 ChemAxon polarizability 30.72 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24713 Specdb::CMs 137900 Specdb::CMs 145634 Specdb::MsMs 12926 Specdb::MsMs 12927 Specdb::MsMs 12928 Specdb::MsMs 19598 Specdb::MsMs 19599 Specdb::MsMs 19600 Specdb::MsMs 2302014 Specdb::MsMs 2302015 Specdb::MsMs 2302016 Specdb::MsMs 3064301 Specdb::MsMs 3064302 Specdb::MsMs 3064303 HMDB33355 #<Reference:0x000055ce2dd8e838> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 Root vegetables Unknown generic