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Veratramine

PubChem CID: 6070

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Compound Synonyms VERATRAMINE, 60-70-8, NSC 17821, NSC 23880, HSDB 3545, (3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol, UNII-RK363YG315, BRN 0055515, CHEBI:9951, RK363YG315, VERATRAMINE [MI], NSC-17821, NSC-23880, (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol, DTXSID40871534, 5-21-05-00297 (Beilstein Handbook Reference), Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3-beta,23-beta)-, (3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol, Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3beta,23beta)-, (2S,3R,5S)-2-((S)-1-((3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl)ethyl)-5-methylpiperidin-3-ol, NSC17821, NSC23880, NSC17821, NSC23880, 3-PIPERIDINOL, 5-METHYL-2-((1S)-1-((3S,6AR,11AS,11BR)-2,3,4,6,6A,11,11A,11B-OCTAHYDRO-3-HYDROXY-10,11B-DIMETHYL-1H-BENZO(A)FLUOREN-9-YL)ETHYL)-, (2S,3R,5S)-, Vreaframine, Veratraman-3, 14,15,16,17-tetradehydro-, (3.beta.,23.beta.)-, WLN: L D6 B566 LU&TTTJ A1 E1 OQ FY1&- BT6MTJ CQ E1, (2S,3R,5S)-2-((1S)-1-((1S,2R,5S,10R)-5-hydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,16)heptadeca-7,11(16),12,14-tetraen-14-yl)ethyl)-5-methylpiperidin-3-ol, (2S,3R,5S)-2-((1S)-1-((3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo(a)fluoren-9-yl)ethyl)-5-methylpiperidin-3-ol, (2S,3R,5S)-2-[(1S)-1-[(1S,2R,5S,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,16]heptadeca-7,11(16),12,14-tetraen-14-yl]ethyl]-5-methylpiperidin-3-ol, MFCD00468124, Veratramine (Standard), 14,15,16,17-Tetradehydroveratraman-3,23-diol, LS-162032, SCHEMBL335680, CHEMBL464724, Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3.beta.,23.beta.)-, HY-N0837R, DTXCID501474790, GLXC-02990, HY-N0837, BDBM50396007, MSK169043, s3911, AKOS030526858, CCG-268761, FV28689, AC-33967, BS-17189, BCP0726000092, V0148, Q15427945, (3beta,23beta)14,15,16,17Tetradehydroveratraman3,23diol, (3b,23b)-14,15,16,17-Tetradehydroveratraman-3,23-diol, (3 beta,23 beta)-14,15,16,17-tetradehydroveratraman-3,23-diol, (3beta,23beta)-14,15,16,17-Teradehydroveratraman-3,23-diol, Veratraman3,23diol, 14,15,16,17tetradehydro, (3beta,23beta), (3b,23b)-14,15,16,17-Teradehydroveratraman-3,23-diol, NSC 17821, NSC 23880, Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3beta,23beta)-(9CI), (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-3-ol, 683-091-5
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.5
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)CC1
Np Classifier Class Piperidine alkaloids, Steroidal alkaloids
Deep Smiles C[C@@H]CN[C@H][C@@H]C6)O))[C@H]cccccc6C))C[C@H][C@H]5CC=C[C@]6C)CC[C@@H]C6)O))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Fluorenes
Scaffold Graph Node Level C1CCC(CC2CCC3C(C2)CC2C4CCCCC4CCC32)NC1
Isotope Atom Count 0.0
Molecular Complexity 676.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P06276, P81908, O42275
Iupac Name (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT439
Xlogp 4.3
Gsk 4 400 Rule False
Molecular Formula C27H39NO2
Scaffold Graph Node Bond Level C1=C2CCCCC2C2Cc3cc(CC4CCCCN4)ccc3C2C1
Prediction Swissadme 1.0
Inchi Key MALFODICFSIXPO-KFKQDBFTSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7037037037037037
Logs -5.064
Rotatable Bond Count 2.0
Logd 3.828
Synonyms veratramine
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CNC, CO
Compound Name Veratramine
Prediction Hob Swissadme 1.0
Exact Mass 409.298
Formal Charge 0.0
Monoisotopic Mass 409.298
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 409.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.136056400000001
Inchi InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
Smiles C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids, Pseudoalkaloids