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Corynoline

PubChem CID: 177014

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Compound Synonyms Corynoline, 18797-79-0, (+)-corynoline, 13-methylchelidonine, Chelidonine, 13-methyl-, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, (5bR,6S,12bR)-, ZQ9W3JU6N3, (11S,13R,14R)-corynoline, (1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol, CHEMBL4126384, CHEBI:65660, DTXSID20940272, 68035-45-0, (5bR,6S,12bR)-5b,13-dimethyl-5b,6,7,12b,13,14-hexahydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol, 13,24-Dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol, (5BR,6S,12BR)-5B,6,7,12B,13,14-HEXAHYDRO-5B,13-DIMETHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDIN-6-OL, (1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol, (5BR,6S,12BR)-5b,13-Dimethyl-5b,6,7,12b,13,14-hexahydro(1,3)benzodioxolo(5,6-c)(1,3)dioxolo(4,5-i)phenanthridin-6-ol, Corynoline (Standard), UNII-ZQ9W3JU6N3, SCHEMBL3127828, Corynoline, >=98% (HPLC), HY-N0826R, DTXCID701368743, HY-N0826, (invertedexclamationmarkA)-Corynoline, BDBM50276146, s9085, AKOS015896713, CCG-268252, FC73889, ( inverted exclamation markA)-Corynoline, AC-35078, AS-75490, CS-0009858, Q15410919
Topological Polar Surface Area 60.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 603.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id P27338, P21397
Iupac Name (1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C21H21NO5
Prediction Swissadme 0.0
Inchi Key IQUGPRHKZNCHGC-TYPHKJRUSA-N
Fcsp3 0.4285714285714285
Logs -4.054
Rotatable Bond Count 0.0
Logd 2.608
Compound Name Corynoline
Prediction Hob Swissadme 0.0
Exact Mass 367.142
Formal Charge 0.0
Monoisotopic Mass 367.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 367.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.147775088888889
Inchi InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1
Smiles C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
Nring 6.0
Defined Bond Stereocenter Count 0.0