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Paynantheine

PubChem CID: 3037629

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Compound Synonyms Paynantheine, 4697-66-9, (+)-Paynantheine, 1346-36-7, PATULIN(RG), YLG43M4U5V, methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, UNII-YLG43M4U5V, CHEMBL4848517, DTXSID10904742, Indolo(2,3-a)quinolizine, corynan-16-carboxylic acid deriv, 17,18-Secoyohimban-16-carboxylic acid, 16,17,18,19-tetradehydro-9,17-dimethoxy-, methyl ester, (E)-, Indolo2,3-aquinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-.alpha.-(methoxymethylene)-, methyl ester, (.alpha.E,2S,3R,12bS)-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester (alphaE,2S,3R,12bS)-, methyl (E)-2-((2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyprop-2-enoate, SCHEMBL15976576, JGZKIGWXPPFMRG-CYSPOEIOSA-N, DTXCID901333853, BDBM50566317, NCGC00488462-01, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHENYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-METHOXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-
Topological Polar Surface Area 63.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 651.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C23H28N2O4
Prediction Swissadme 1.0
Inchi Key JGZKIGWXPPFMRG-CYSPOEIOSA-N
Fcsp3 0.4347826086956521
Logs -3.857
Rotatable Bond Count 6.0
Logd 3.406
Compound Name Paynantheine
Prediction Hob Swissadme 1.0
Exact Mass 396.205
Formal Charge 0.0
Monoisotopic Mass 396.205
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 396.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -4.116374572413794
Inchi InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1
Smiles CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=C(N3)C=CC=C4OC)/C(=O)OC
Nring 4.0
Defined Bond Stereocenter Count 1.0