1.0 2010-04-08 22:09:36 UTC 2019-11-26 03:04:52 UTC FDB011382 Cassythicine Alkaloid from Laurus nobilis (bay laurel). Cassythicine is found in tea, sweet bay, and herbs and spices. (+)-Cassythicine 9-Hydroxy-10-methoxy-1,2-methylenedioxyaporphine Cassythicine N-Methylactinodaphnine C19H19NO4 325.3585 325.131408101 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol 5890-28-8 COC1=C(O)C=C2CC3N(C)CCC4=CC5=C(OCO5)C(C2=C1)=C34 InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 MPWZJVCAMFAIGV-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 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Benzodioxoles Benzoquinolines Hydrocarbon derivatives Naphthalenes Organopnictogen compounds Oxacyclic compounds Phenanthrenes and derivatives Tetrahydroisoquinolines Trialkylamines 1-hydroxy-2-unsubstituted benzenoid Acetal Alkyl aryl ether Amine Anisole Aporphine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Benzoquinoline Ether Hydrocarbon derivative Naphthalene Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthrene Quinoline Tertiary aliphatic amine Tertiary amine Tetrahydroisoquinoline logp 2.36 ALOGPS logs -2.96 ALOGPS solubility 3.59e-01 g/l ALOGPS melting_point Mp 210-212° logp 2.86 ChemAxon pka_strongest_acidic 9.7 ChemAxon pka_strongest_basic 7.07 ChemAxon iupac 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol ChemAxon average_mass 325.3585 ChemAxon mono_mass 325.131408101 ChemAxon smiles COC1=C(O)C=C2CC3N(C)CCC4=CC5=C(OCO5)C(C2=C1)=C34 ChemAxon formula C19H19NO4 ChemAxon inchi InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 ChemAxon inchikey MPWZJVCAMFAIGV-UHFFFAOYSA-N ChemAxon polar_surface_area 51.16 ChemAxon refractivity 90.24 ChemAxon polarizability 34.98 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25193 Specdb::CMs 43259 Specdb::CMs 135394 Specdb::CMs 143128 Specdb::MsMs 10148 Specdb::MsMs 10149 Specdb::MsMs 10150 Specdb::MsMs 16820 Specdb::MsMs 16821 Specdb::MsMs 16822 Specdb::MsMs 2766563 Specdb::MsMs 2766564 Specdb::MsMs 2766565 Specdb::MsMs 2911586 Specdb::MsMs 2911587 Specdb::MsMs 2911588 HMDB33354 #<Reference:0x000055ce3211cbb8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Sweet bay Type 1 specific Laurus nobilis 85223 Tea Type 1 specific Camellia sinensis 4442